BEGIN:VCALENDAR VERSION:2.0 PRODID:-//THOMAS YOUNG CENTRE - ECPv6.15.17//NONSGML v1.0//EN CALSCALE:GREGORIAN METHOD:PUBLISH X-WR-CALNAME:THOMAS YOUNG CENTRE X-ORIGINAL-URL:https://thomasyoungcentre.org X-WR-CALDESC:Events for THOMAS YOUNG CENTRE REFRESH-INTERVAL;VALUE=DURATION:PT1H X-Robots-Tag:noindex X-PUBLISHED-TTL:PT1H BEGIN:VTIMEZONE TZID:Europe/London BEGIN:DAYLIGHT TZOFFSETFROM:+0000 TZOFFSETTO:+0100 TZNAME:BST DTSTART:20220327T010000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0100 TZOFFSETTO:+0000 TZNAME:GMT DTSTART:20221030T010000 END:STANDARD BEGIN:DAYLIGHT TZOFFSETFROM:+0000 TZOFFSETTO:+0100 TZNAME:BST DTSTART:20230326T010000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0100 TZOFFSETTO:+0000 TZNAME:GMT DTSTART:20231029T010000 END:STANDARD BEGIN:DAYLIGHT TZOFFSETFROM:+0000 TZOFFSETTO:+0100 TZNAME:BST DTSTART:20240331T010000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0100 TZOFFSETTO:+0000 TZNAME:GMT DTSTART:20241027T010000 END:STANDARD BEGIN:DAYLIGHT TZOFFSETFROM:+0000 TZOFFSETTO:+0100 TZNAME:BST DTSTART:20250330T010000 END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0100 TZOFFSETTO:+0000 TZNAME:GMT DTSTART:20251026T010000 END:STANDARD END:VTIMEZONE BEGIN:VEVENT DTSTART;TZID=Europe/London:20241029T133000 DTEND;TZID=Europe/London:20241031T133000 DTSTAMP:20260410T091246 CREATED:20240228T143725Z LAST-MODIFIED:20241029T150239Z UID:4929-1730208600-1730381400@thomasyoungcentre.org SUMMARY:MMM Hub Conference & User Meeting 2024 DESCRIPTION:MMM Hub Conference & User Meeting 2024 Share on X\n\n\n\n\nVenue: Battle of Britain Bunker\, Wren Ave\, Uxbridge UB10 0GG \n\n\n\nThe Materials and Molecular Modelling (MMM) Hub is holding a conference and user meeting between 29-31 October 2024\, to bring together the national community of modellers in materials and theoretical chemistry to present the latest research in the field\, and provide the opportunity to network and discuss with like-minded researchers. The meeting is taking place at the Battle of Britain Bunker\, Wren Ave\, Uxbridge UB10 0GG\, close to Brunel University London. \n\n\n\n\n\nThe conference will highlight the high-calibre scientific throughput produced across the MMM Hub’s partner community and beyond\, highlighting particularly the contribution of modern HPC resources (including MMM Hub’s ‘Young’)\, in enabling these advances. A selection of breakthrough materials and molecular modelling research taking place across the country will be presented\, addressing challenges to society and industry through simulation at the atomic scale\, alongside discussion in emerging computing trends and how this impacts materials scientists. \n\n\n\nTopics will include\, but not be limited to\, molecular modelling\, biological and technological soft matter\, functional materials and devices\, structural materials\, surfaces and interfaces and methods and method development. The meeting will provide an excellent opportunity for researchers at all levels to learn about the forefront of this important field in numerical simulation\, and to showcase their most recent results. \n\n\n\nThe meeting will see a number of invited and contributed talks\, plus a selection of 2-minute flash talks from across the community. We also invite participants\, particularly graduate student users of the Hub\, to contribute A1-size\, portrait orientation posters of their research. The posters will be on display to participants throughout the day\, and at a drinks reception and Poster Presentation. \n\n\n\n\n\n\n\nTuesday 29th October 2024 \n\n\n\n\n\n\n\n\n\n\n\nWednesday 30th October \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nThursday 31st October \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nMMM Hub Conference & User Meeting Programme 2024Download\n\n\n\n \n\n\n\n\n\n\n\n\n\n\n\nInvited speakers\n\n\n\nNavigating Materials Space with Machine Learning – Keith Butler\, University College LondonThe discovery and design of new materials is critical for advancing carbon-emission reducing technologies such as renewable energy and electric vehicles. Experimental discovery of new materials is typically slow and costly\, quantum mechanics (QM) calculations have brought computational materials design within reach. However\, QM calculations are often limited to relatively small sets of materials\, as their computational costs are too great for large-scale screening\, this is the case for calculating properties required for new energy materials. New methods in machine learning (ML) and deep learning (DL) have emerged as a powerful complementary tool to QM calculations – learning rules from data calculated from QM and applying cheap\, efficient models to explore large chemical spaces. However\, several challenges still exist for example\, learning from small and limited datasets\, obtaining measures of confidence in models and understanding the results of DL models. All these challenges must be addressed to fully realise the power of DL for design of new sustainable materials. In this talk I will give examples of recent work in our group to address these issues\, including using unsupervised learning to accelerate the characterisation of battery materials without requiring labelled data[1]\,   building models with reliable uncertainty quantification [2]\, capable of learning on significantly smaller datasets than regular DL models and using DL to match experimental and simulated data [3]. Finally\, I will also discuss how the latest exciting developments in large language models could help to solve the challenges of crystal structure prediction [4]. \n\n\n\n1 Versatile domain mapping of scanning electron nanobeam diffraction datasets utilising variational autoencoders npj Computational Materials 9 (1)\, 14\, 20232 Entropy-based active learning of graph neural network surrogate models for materials properties The Journal of Chemical Physics 155 (17)\, 174116\, 20213 Using generative adversarial networks to match experimental and simulated inelastic neutron scattering data Digital Discovery 2.578\, 20234 Crystal Structure Generation with Autoregressive Large Language Modeling arXiv preprint arXiv:2307.04340\, 2023 \n\n\n\nA force field for the periodic table – Gábor Csányi\, University of CambridgeA new computational task has been defined and solved over the past 15 years for extended material systems: the analytic fitting of the Born-Oppenheimer potential energy surface as a function of nuclear coordinates. The resulting potentials  (“force fields”) are reactive\, many-body\, with evaluation costs that are currently on the order of 0.1-10 ms/atom/cpu core (or about 1-10ms on a powerful GPU)\, and reach accuracies of a few meV/atom when trained specifically for a given system using iterative or active learning methods. The latest and most successful architectures leverage many-body symmetric descriptions of local geometry and equivariant message passing networks.  Perhaps the most surprising recent result is the stability of models trained on very diverse training sets across the whole periodic table. Our recently discovery is that the MACE-MP-0 model that was trained on just ~150\,000 real and hypothetical small inorganic crystals (90% of training set < 70 atoms)\, is capable of stable molecular dynamics at ambient conditions on any system tested so far – this includes crystals\, liquids\, surfaces\, clusters\, molecules\, and combinations of all of these. The astounding generalisation performance of such foundation models open the possibility to creating a universally applicable interatomic potential with useful accuracy (especially when fine-tuned with a little bit of domain-specific data)\, and democratise quantum-accurate large scale molecular simulations by lowering the barrier to entry into the field. \n\n\n\nIdentifying CO2 Conversion Catalysts: High-Throughput DFT Calculations\, Machine Learning\, and Beyond – Devis Di Tommaso\, Queen Mary University of LondonThe rising carbon dioxide (CO2) level and overall concentrations in the atmosphere due to fossil fuel combustion\, a major cause of global warming\, pose a serious threat to humankind. One of the most promising solutions to mitigating this risk is the chemical conversion of gaseous CO2 into value-added chemicals and materials. Catalysts can facilitate favourable pathways to reduce the overall energy requirements of the electrochemical CO2 reduction reaction (eCO2RR). The eCO2RR has emerged as a potential strategy for converting CO2 because if coupled with electricity from renewable sources (wind\, solar\, or hydropower plants)\, the eCO2RR could achieve a carbon-neutral energy cycle [1]. Unfortunately\, due to the inertness of CO2\, the main challenge is to find a specific catalyst capable of accelerating the sluggish kinetics of the eCO2RR. In this talk\, I will give an overview of computational strategies we have developed based on the u quantum chemical methods [2-4]\, high-throughput calculations [5]\, and machine learning [6\, 7] methods to accelerate the discovery of earth-abundant and active metal-based catalysts.. References: [1] Z. Wang\, Y. Zhou\, P. Qiu\, C. Xia\, W. Fang\, J. Jin\, L. Huang\, Y. Q. Su\, R. Crespo-Otero\, X. Tian\, B. You\, W. Guo\, D. Di Tommaso\, Y. Pang\, S. Ding\, and B. Y. Xia\, Advanced catalyst design and reactor configuration upgrade in electrochemical carbon dioxide conversion\, Advanced Materials\, 2023\, 35\, 2303052; [2] W. Lin\, A. G. Nabi\, M. Palma\, and D. Di Tommaso\, Copper nanowires for electrochemical CO2 reduction reaction\, ACS Applied Nano Materials\, 2024\, doi: 10.1021/acsanm.3c06116; [3] Q. Zhao\, K. Lei\, B. Yu Xia\, R. Crespo-Otero\, and D. Di Tommaso\, Molecular engineering binuclear copper catalysts for selective CO2 reduction to C2 products\, Journal of Energy Chemistry\, 2024\, 90\, 166-173; [4] Q. Zhao\, R. Crespo-Otero\, and D. Di Tommaso\, The role of copper in enhancing the performance of heteronuclear diatomic catalysts for the electrochemical CO2 conversion to C1 chemicals\, Journal of Energy Chemistry\, 2023\, 85\, 490–500; [5] Ab initio random structure searching and catalytic properties of copper-based nanocluster with Earth-abundant metals for the electrocatalytic CO2-to-CO conversion\, A. G. Nabi\, A. ur Rehman\, A. Hussain\, and D. Di Tommaso\, Molecular Catalysis\, 2022\, 527\, 112406; [6] A. Muthuperiyanayagam and D. Di Tommaso\, Electrocatalytic CO2 reduction on amorphous Cu surfaces: Unveiling structure-activity relationships\, ChemRxiv\, 2024\, doi: 10.26434/chemrxiv-2024-bxqmn; [7] M. Anselmi\, G. Slabaugh\, R. Crespo-Otero\, and D. Di Tommaso\, Molecular graph transformer: stepping beyond ALIGNN into long-range interactions\, Digital Discovery\, 2024\, DOI: 10.1039/D4DD00014E \n\n\n\nThe (other) big bang theory: towards a structure/property model to rationalise the impact sensitivities of energetic materials – Carole A. Morrison\, University of EdinburghImpact sensitivity is a measure of how much mechanical energy is required to initiate explosives and propellants. This important safety metric is typically measured by a simple experiment\, where a known weight is dropped from an increasing height\, until the minimum threshold energy is observed. However\, the data obtained (essentially a binary call of ‘go\, no-go’) is prone to user interpretation and variations in sample purity\, crystallinity\, temperature\, humidity etc. This uncertainty in the experimental measurement has driven the need for physical models that can successfully link the chemical structure to the material property. \n\n\n\nOver the last five or so years we have developed a condensed phase model that can link the crystal structure\, via its phonon density of states (computed using plane-wave DFT)\, to its impact sensitivity. Based on the principles of vibrational up-pumping we have now successfully applied this model to ca. 40 energetic materials. However\, while it is important for a model to predict the desired property from the given structure\, the reverse process is actually more powerful\, i.e. for a desired impact sensitivity what sort of molecules should I make? For this more data is needed\, and our existing workflow becomes unmanageable. In short\, it’s time to think about machine learning. \n\n\n\nThis talk outlines our approach to building a machine learning model for impact sensitivity using features we learned from our vibrational up-pumping model\, alongside others that can act to guide synthetic chemists in molecular design. We also consider how to approach the issue of uncertainty in the experimental dataset. \n\n\n\nExploring hybrid organic/2D van der Waals heterostructures with first-principles quantum mechanical simulations – Juliana Morbec\, Keele UniversityCombining two-dimensional (2D) materials with organic materials can be highly attractive for applications that require flexibility and where size and weight are important parameters\, such as in wearable\, portable\, and mobile devices. Organic materials often exhibit excellent optical absorption efficiency and photo- and temperature-induced conformational changes\, while 2D materials tend to demonstrate relatively high carrier mobility\, superior mechanical flexibility\, and tunable electronic and optical properties. Combining both systems can stabilize the organic materials and create heterostructures with both high carrier mobility and high optical absorption efficiency\, which is promising for solar energy conversion. In this work\, we investigate heterostructures composed of organic molecules (e.g.\, pentacene and azulene) and transition metal dichalcogenides (TMDs) for application in photovoltaic devices\, using density-functional-theory calculations. We examine the interaction between the molecules and monolayer TMDs\, as well as the band alignment of the heterostructures\, considering the effects of molecular coverage\, rotation\, and dielectric screening. \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nThis year’s MMM Hub Conference is supported by AWE\, Hewlett Packard Enterprise (HPE)\, The American Society for Mechanical Engineers (ASME)\, RSC Advances\, and RSC Molecular Systems Design & Engineering (MSDE) \n\n\n\nRSC MSDE are offering up to 2 MSDE sponsored poster/presentation prizes each consisting of a certificate\, £200 RSC Books voucher and a free RSC student membership for a year. \n\n\n\nRSC Advances is offering a £100 prize to a winning poster presenter. \n\n\n\n\n\n\n\n\n\n\n\nGetting to the Battle of Britain Bunker\n\n\n\n\nBY TUBE:Nearest station Uxbridge (Metropolitan and Piccadilly)\, then one mile walk through Dowding Parkvia the High Street and St Andrews Road\, signposted by blue and brown tourist signs. There is a cab rank at Uxbridge.BY BUS:  To St. Andrew’s Church on the A10 or U3 from Heathrow or the 427\, U1\, U4 or U7 then walk through Dowding Park. Bus U2 stops at the junction of Hercies Road and Honey Hill.  Check routes at www.tfl.gov.uk/plan-a-journey\n\n\n\nBY CAR: Use satnav postcode UB10 0GG or search maps for Battle of Britain Bunker\n\n\n\n\n\n\n\n\nACCESS\n\n\n\nThere are accessible parking spaces available near the main entrance\, a lift inside the building and a ramp up to the building. \n\n\n\nSuggested hotel: Premier Inn\, Colham House\, Bakers Road\, Uxbridge\, UB8 1QJ \n\n\n\n\n\n\n\nMMM-Hub-conference-2024-privacy-notice \n\n\n\n\n\n\n\nCode of conduct: \n\n\n\nWe value the participation of every member of the materials and molecular modelling community and want to ensure that everyone has an enjoyable and fulfilling experience\, both professionally and personally. Accordingly\, all participants of the MMM Hub Conference and User meeting are expected to always show respect and courtesy to others.  The MMM Hub and its partners strive to maintain inclusivity in all of our activities.  All participants (staff and students) are entitled to a harassment-free experience\, regardless of gender identity and expression\, sexual orientation\, disability\, physical appearance\, body size\, race\, age\, and/or religion. Harassment in any form is not acceptable for any of us.  We respectfully ask all attendees of the MMM Hub Conference and User meeting to kindly conform to the following Code of Conduct: \n\n\n\n\nTreat all individuals with courtesy and respect.\n\n\n\nBe kind to others and do not insult or put down other members.\n\n\n\nBehave professionally. Remember that harassment and sexist\, racist\, or exclusionary jokes are not appropriate.\n\n\n\nHarassment includes\, but is not limited to\, offensive verbal comments related to gender\, sexual orientation\, disability\, physical appearance\, body size\, race\, religion\, sexual images in public spaces\, deliberate intimidation\, stalking\, following\, harassing photography or recording\, sustained disruption of discussions\, and unwelcome sexual attention.\n\n\n\nParticipants asked to stop any harassing behaviour are expected to comply immediately.\n\n\n\nContribute to communications with a constructive\, positive approach.\n\n\n\nBe mindful of talking over others during presentations and discussion and be willing to hear out the ideas of others.\n\n\n\nAll communication should be appropriate for a professional audience\, and be considerate of people from different cultural backgrounds. Sexual language and imagery are not appropriate at any time.\n\n\n\nChallenge behaviour\, action and words that do not support the promotion of equality and diversity.\n\n\n\nArrive at the conference events punctually where possible.\n\n\n\nShow consideration for the welfare of your friends and peers and\, if appropriate\, provide advice on seeking help.\n\n\n\nSeek help for yourself when you need it.\n\n\n\n\nMMM Hub Conference 2024 Organising Committee George Booth\, King’s College LondonAlejandro Santana Bonilla\, King’s College LondonRicardo Grau-Crespo\, University of ReadingEd Smith\, Brunel University LondonKaren Stoneham\, University College LondonDavid Wilkins\, Queen’s University BelfastJun Xia\, Brunel University London URL:https://thomasyoungcentre.org/event/mmm-hub-conference-user-meeting-2024/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20241014T133000 DTEND;TZID=Europe/London:20241015T140000 DTSTAMP:20260410T091246 CREATED:20240607T144023Z LAST-MODIFIED:20241002T163714Z UID:5367-1728912600-1729000800@thomasyoungcentre.org SUMMARY:Advances in modelling defects and interfaces workshop DESCRIPTION:Institute of Physics (IOP)\, London \n\n\n\n\n\n\n\n\n\n\nAdvances in modelling defects and interfaces workshop Share on X (formerly Twitter)\n\n\n\n\nThe Thomas Young Centre takes great pleasure to announce the workshop “Advances in modelling defects in solids and interfaces”\, being organised to honour the achievements of Professor Alexander Shluger in modelling defects and interfaces in solids and nanosystems and contributions to computational materials science. \n\n\n\nAlex has been part of the UK Computational Materials Science community for more than 30 years\, first working at the Royal Institution\, and since 1996 at University College London\, where he has been a Head of the Condensed Matter and Materials Physics group and co-director of the Thomas Young Centre. \n\n\n\nHe has made important contributions to the theoretical modelling of defects in the bulk and at surfaces and interfaces of insulators.  He also contributed to developing models explaining mechanisms of imaging and manipulation of surface atoms and molecules using atomic force microscopy. His achievements were recognised by the Institute of Physics (IoP) by the award of the David Tabor Medal and Prize in 2020. \n\n\n\nAlex continues to maintain a very active research group at UCL: https://www.ucl.ac.uk/condensed-matter-material-physics/alexander-shluger-group \n\n\n\nMonday 14 October \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nTuesday 15 October \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n10 invited speakers will deliver research talks at the forefront of computational materials science\, who are long-term collaborators or former students and postdocs of Alex: \n\n\n\nEnergy of electron traps in insulating oxides – Valeri Afanas’ev\, KU Leuven\, BelgiumFor more than 60 years insulating oxides were the key enables of integrated semiconductor electronics evolving from the “classical” SiO2 thermally grown on Si to the nowadays successors like high-k (Al2O3\, HfO2\, ZrO2\,…) and low-k (porous SiOCN matrices) layers. Not surprisingly\, reliability of these insulators became the core issue in securing sufficient lifetime of the functional devices. Charge trapping\, development of leakage current and\, as the ultimate failure\, dielectric breakdown are seen as the consequence of injected electronic charges prompting a deeper understanding of electron-network interactions. Though in the case of SiO2 the decennia of research by electron spin resonance (ESR) revealed significant impact of dangling bond (DB) defects (Pb-\, E’-type centers)\, it appears not to be the case in high-k metal oxides urging to re-consider the DB paradigm as whole. In these systems\, the ESR analysis was mostly successful in revealing the impurity-related trapping sites but not the intrinsic ones. In these circumstances\, the spectroscopic information about critically important imperfections of the oxide matrix should be delivered by alternative methods. The most straightforward approach addresses the core effect – charges generated due to electron and hole trapping. Since microscopic parameters of the trapping process (capture cross section\, trapping rate\, etc.) do not deliver information about atomic arrangements responsible for the trapping\, one might consider analysis of the “final result”\, i.e.\, the trapped electron (hole) state\, to “recognize the enemy”. It will be shown that\, unlike in the case of SiO2\, the trapped electron sites in high-k metal oxides can be assessed by optical excitation (de-population\, i.e.\, the trapped charge removal) which opens the way to their spectroscopic identification through trapped electrons energy distribution. Several typical energies of the trapped electrons can be identified within the bandgap of insulating oxides. With this information as the solid reference\, theoretical modelling of the defects emerges an unmissable tool of defect identification. As the oxygen deficiency models appear to fail in explaining the electron trapping evolution as affected by technological processing\, one is prompted to search for alternative culprits for electron trapping. The simulations reveal that the experimentally observed deep (2-3 eV) electron trapping can be explained by self-localization of electrons in polaronic states related to disorder of the amorphous oxide network. Furthermore\, comparison of optical and thermal energies of electron escape from the trap allowed us to estimate the relaxation energy which also appears to be consistent with the polaronic hypothesis. These results show that\, even in the absence of atomic information delivered by ESR\, the trapping sites can be identified on the basis of their energy spectrum using modelling of the trapping sites. \n\n\n\nNew insights into defect and electronic properties of oxides and nitrides – Richard Catlow; Department of Chemistry\, University College London \n\n\n\nWe will discuss recent work on the defect and electronic structure of technological important oxide and nitride materials. We will highlight the role of QM/MM methods in modelling these materials and will show how these methods can be integrated with other computational approaches. Recent work on the following materials will be reviewed: \n\n\n\n\nCeO2 where we will show how by applying QM/MM techniques in conjunction with Mott-Littleton and periodic methods\, we have developed a consistent set of models for the defect and electronic structure of the material.\n\n\n\nAlN and GaN\, where we characterise the basic defect structure and in the latter case discuss dopant-defect complexes leading to p-type conductivity\n\n\n\nZnO where we discuss both the intrinsic defect structure and that of Li and Cu doped systems.\n\n\n\n\nWhole focusing on these materials\, we will aim to give a broader perspective on modelling defects in insulators and semiconductors. \n\n\n\nRemoving the defect in Scanning Probe Microscopy – Adam Foster\, Aalto University\, FinlandScanning Probe Microscopy (SPM) has been the engine of characterization in nanoscale systems in general\, and the evolution of functionalized tips as a reliable tool for high-resolution imaging without material restrictions has been a breakthrough in studies of molecular systems [1]. In parallel\, machine learning (ML) methods are increasingly being applied to data challenges in SPM. In particular\, the success of deep learning in image recognition tasks has led to their application to the analysis of SPM images\, especially in the context of surface feature characterisation and techniques for autonomously-driven SPM [2]. \n\n\n\nIn this work\, we explore the general potential for using ML approaches to aid in the analysis of Atomic Force Microscopy (AFM) and Scanning Tunnelling Microscopy (STM) images\, along with the possibilities of introducing ML automation into experimental workflows. As an example\, we build upon a deep learning infrastructure that matches a set of AFM/STM images with a unique descriptor characterizing the molecular configuration [3]\, and then develop a workflow that takes experimental images of complex molecular systems and revises initial ML structure predictions with neural network potential simulations [4]. In this context\, we discuss the challenges of handling experimental data and possible data augmentation strategies. Beyond this\, we show how ML approaches can be used actively during SPM experiments for construction of nanostructures through atomic manipulation [5]\, while also highlighting approaches towards automated construction of more complex molecular systems atom-by-atom and bond-by-bond. \n\n\n\nReferences:[1] N. Pavliček and Leo Gross\, Nature Reviews Chemistry 1\, 1–11 (2017)[2] O.M. Gordon and P.J. Moriarty\, Mach. Learn.: Sci. Technol. 1 (2020) 023001; Sergei V. Kalinin et al\, MRS Bulletin (2022) s43577-022-00413-3[3] B. Alldritt\, P. Hapala\, N. Oinonen\, F. Urtev\, O. Krejci\, F. F. Canova\, J. Kannala\, F. Schulz\, P. Liljeroth\, and A. S. Foster\, Sci. Adv. 6 (2020) eaay6913; Lauri Kurki\, Niko Oinonen and Adam S. Foster\, ACS Nano (2024) acsnano.3c12654[4] F. Priante\, N. Oinonen\, Y. Tian\, D. Guan\, C. Xu\, S. Cai\, P. Liljeroth\, Y. Jiang\, and A. S. Foster\, ACS Nano (2024) acsnano.3c10958[5] I-Ju Chen\, Markus Aapro\, Abraham Kipnis\, Alexander Ilin\, Peter Liljeroth and Adam S. Foster\, Nat. Commun. 13 (2022) 7499 \n\n\n\nDefects: How many is too many? – Jacob Gavartin\, Schroedinger Inc.Solid state defects are typically defined as a 1\,2\, or 3-dimensional violation of an otherwise “perfect” crystal atomic order. It is a powerful concept which has been tremendously successful in the description of numerous properties of real materials. The progress in theory of defects has been significant\, not least due to the pioneering contributions of UCL academicians such as professors Marshall Stoneham\, Richard Catlow and Alex Shluger to name a few. The success in this field has led to a change of current theoretical aspirations from descriptive models to quantitative predictions of defect related properties. In this contribution I shall discuss a few examples where a canonical notion of a defect as an isolated species breaks down due to the defects’ interactions\, so that defect aggregated properties differ significantly from those of isolated defects. The discussed phenomena include: \n\n\n\n\nCharged defects and charge compensation mechanisms\n\n\n\nDefects concentration prediction\n\n\n\nDefects agglomeration and segregation effects and phase transitions\n\n\n\nDefects kinetics versus thermodynamics\n\n\n\n\nBased on these examples I shall address successes and challenges of the reliable predictions by atomistic modelling.  \n\n\n\nSpatially resolved trap states and random telegraph noise in semiconductors – Peter Grutter\, McGill University\, CanadaSemiconductor interfaces often have isolated trap states which modify electronic properties. Here\, we study the electric susceptibility of the Si/SiO2 interface with nm spatial resolution using frequency-modulated atomic force microscopy. We show that surface charge organization timescales\, which range from 1−150 ns\, increase significantly around interfacial states [1]. We conclude that dielectric loss under time-varying gate biases at MHz and sub-MHz frequencies in metal-insulator-semiconductor capacitor device architectures is highly spatially heterogeneous over nm length scales [1]. \n\n\n\nIn frequency-modulated atomic force microscopy the measured frequency shift is quadratic in applied bias for metallic samples and probes. However\, for semiconducting samples\, band bending effects must be considered\, resulting in non-parabolic bias curves. We have developed a framework to quantitatively describe a metal-insulator semiconductor (MIS) device formed out of a metallic AFM tip\, vacuum gap\, and semiconducting sample. We show how this framework allows us to measure dopant concentration\, bandgap and band bending timescales of different types of defects on semiconductors with nm scale resolution on Si\, 2D MoSe2 and pentacene monolayers [2]. \n\n\n\nWe also measure temporal two-state fluctuations of individual defects at the Si/SiO2 interface with nanometer spatial resolution using frequency-modulated atomic force microscopy with single electron sensitivity. We demonstrate that two-state fluctuations are localized at interfacial traps\, with bias-dependent rates and amplitudes. When measured as an ensemble\, the observed defects have a 1/f power spectral trend at low frequencies [3]. \n\n\n\nLow-frequency noise due to two level fluctuations inhibits the reliability and performance of nanoscale semiconductor devices\, and challenges the scaling of emerging spin based quantum sensors and computers. The presented method and insights provide a more detailed understanding of the origins of 1/f noise in silicon-based classical and quantum devices\, and could be used to develop processing techniques to reduce two-state fluctuations associated with defects. \n\n\n\nUnderstanding and engineering defects in silicon oxide for non-volatile memories – Tony Kenyon\, University College London\, UKSilicon oxide\, for many years regarded as a stable dielectric and widely deployed in CMOS electronics\, can\, by careful defect engineering\, be transformed into an excellent material for resistance switching. In this talk I will discuss its application in resistive RAM and memristive devices\, highlighting how important it is to combine atomistic modelling with experimental work to understand and engineer the contribution of bulk and interface defects. \n\n\n\nDoping effects in nanoperovskites for hydrogen production – Eugene Kotomin\, Max Planck Institutes\, GermanyHydrogen production directly from water is the efficient source for green\, environmentally friendly energy. Sunlight-driven water splitting is one of the most promising pollution-free strategies for production of hydrogen. Photocatalytic water splitting consists of water decomposition into hydrogen and oxygen by a reaction with photo-generated charge carriers. However\, many challenges must be overcome before photocatalytic water splitting can be practically implemented at a large scale. We discuss the results of large scale first-principles calculations on structural and electronic properties of SrTiO3 (STO) perovskite photocatalyst (band gap 3.25 eV) and how to modify its electronic band structure by means of defects and impurities. DFT calculations were performed with CRYSTAL17 computer code within the linear combination of atomic orbitals (LCAO) approximation and using B1WC advanced hybrid exchange-correlation functional. We considered the bulk STO crystal and its (001) 2D slabs\, as well as faceted nanoparticles. A supercell was used to simulate point defects (neutral and charged oxygen vacancies\, N and Al substitutional atoms [1-4]). Introduction of these defects indeed makes STO photocatalyst more efficient for sunlight-driven water splitting. \n\n\n\nFacile Reconstruction of Extended Defects in Antimony Selenide Demonstrated by First-Principles Calculations and Electron Microscopy – Keith McKenna\, University of York\, UKMost crystalline materials\, whether naturally occurring or manufactured for technology\, are polycrystalline\, making grain boundaries one of the most ubiquitous types of structural defect. Grain boundaries in semiconductors and insulators often cause significant modification of electronic\, optical and transport properties\, therefore affecting the performance of polycrystalline materials for diverse technologies (e.g.\, in photochemistry\, photovoltaics\, energy storage and electronics). Computational modelling of grain boundaries can bring valuable insights into fundamental properties and aid in the discovery and optimisation of materials for applications. \n\n\n\nIn the first part of this talk\, I will provide a brief introduction to computational approaches for modelling grain boundaries\, providing examples from our previous work spanning a range of materials. Through these examples the power of combining first-principles calculations and electron microscopy for understanding grain boundaries will be highlighted [1]. \n\n\n\nIn the second part of the talk\, I will present our investigations into the structure and properties of extended defects in antimony selenide (Sb2Se3) and related semiconductors that are promising for application as solar absorbers in thin-film photovoltaic and photoelectrochemical cells [2\,3]. Different from the conventional picture that emerges from studies of many other compound semiconductors\, we show that dangling bonds introduced at such extended defects such as surfaces and grain boundaries readily reconstruct to eliminate deleterious deep gap states associated with enhanced electron-hole recombination [4\,5]. Our calculations predict the reconstruction of extended defects leads to significant long-range strain fields which have subsequently been observed using scanning transmission electron microscopy [6]. Preliminary results for structurally-similar chalcohalide materials indicate this behaviour may be common to a wider range of promising semiconductors conferring some degree of intrinsic grain boundary tolerance. \n\n\n\nReferences[1] J. Quirk et al\, Appl. Phys. Rev. 11\, 011308 (2024).[2] Y. Zhao et al\, Adv. Energy Mater. 12\, 2103015 (2022).[3] Z. Duan et al\, Adv. Energy Mater. 34\, 2202969 (2022).[4] R.E. Williams et al\, ACS Appl. Mater. & Inter. 12\, 21730 (2020).[5] K.P. McKenna\, Adv. Electron. Mater. 7\, 2000908 (2021).[6] R.A. Lomas-Zapata et al\, Phys. Rev. X Energy 3\, 013006 (2024). \n\n\n\nTowards atomic precision in superconducting qubits: controlling interfacial defects and disorder in Ta films – Peter Sushko\, Pacific Northwest National Laboratory\, USAIn recent years\, there has been significant progress in the development of platforms for quantum computing. A breakthrough in quantum computing hardware has been the discovery of superconducting quantum circuits\, which offer scalability and low error rates. However\, the practical implementation of superconducting qubits in a quantum processor is hindered by their limited coherence lifetime. \n\n\n\nCoherence times of transmon devices can be affected by oxidation of the components made of superconducting metals\, such as Nb and Ta. Spontaneous oxidation results in the formation of suboxide phases and surface amorphization that contribute to dielectric losses that are primarily attributed to two-level systems within such native oxide layers. Mitigating undesirable effects of surface oxidation requires understanding the mechanisms of interfacial interactions at the atomic scale. \n\n\n\nWe will review recent experimental studies that provide new insights into the atomic structure and composition of the native oxide layer and focus on ab initio simulations of the mechanisms of Ta and Nb interaction with oxygen. In particular\, we consider factors controlling the early stages of Ta film growth\, and energetics and pathways of the Ta film oxidation\, including propagation of the oxidation front into the Ta subsurface and corresponding electronic structure changes\, and explore strategies for suppressing Ta oxidation using reactive metal coatings. We will also consider the mechanism of defect accumulation at the metal/metal oxide interfaces and discuss models of candidate two-level systems. \n\n\n\nC. Zhou\, J. Mun\, J. Yao\, A. K. Anbalagan\, M. D. Hossain\, R. A. McLellan\, R. Li\, K. Kisslinger\, X. Tong\, G. Li\, A. R. Head\, C. Weiland\, A. L. Walter\, Q. Li\, Y. Zhu\, P. V. Sushko\, M. Liu\, Ultrathin magnesium-based coating as an efficient oxygen barrier for superconducting circuit materials\, Advanced Materials 36\, 2310280 (2024). DOI: 10.1002/adma.202310280 \n\n\n\nJ. Mun\, P. V. Sushko\, E. Brass\, C. Zhou\, K. Kisslinger\, X. Qu\, M. Liu\, Y. Zhu\, Probing oxidation-driven amorphized surfaces in a Ta(110) film for superconducting qubit\, ACS Nano 18\, 1126-1136 (2024). DOI: 10.1021/acsnano.3c10740 \n\n\n\nInterfacial re-hybridisation: blessing or damnation? – Gilberto Teobaldi\, STFC – UKRIInterfacial electronic re-hybridisation (ER)\, and the ensuing emergence of properties different from the isolated interface-constituents\, has long attracted scientific and technological interest. Understanding ER holds the key to control interfacial properties\, and promote rational advances in those technologies whose functioning (or failure) rests on contacting different materials. Control of ER may also enable the definition of new solutions by interfacing expectedly unappealing\, yet readily available\, materials. The residual challenges in atomic and time resolved experimental characterisation of interfaces make Density Functional Theory (DFT) a valuable source of atomistic insights\, albeit with intrinsic accuracy-viability compromises. DFT can also be used to inexpensively explore materials and strategies to tailor interfacial ER and emergent properties for a given application. Along these lines\, here I will present an overview of recent results\, insights and\, where available experimental validation\, on the potential of interfacial ER for applications as diverse as enhancement of magnetism in transition-metals\, stabilisation of alkali-metal anodes for high energy-density batteries\, and control of redox kinetics at photo/electro-chemical interfaces. \n\n\n\n\n\n\n\nWe expect an audience of scientific peers in computational materials research\, from PhD students to Senior Professors. \n\n\n\nPlease direct any queries you have to Karen Stoneham (tyc-administrator@ucl.ac.uk). URL:https://thomasyoungcentre.org/event/advances-in-modelling-defects-and-interfaces-workshop/ LOCATION:Institute of Physics\, 37 Caledonian Road\, London\, N1 9BU\, United Kingdom CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20241010T110000 DTEND;TZID=Europe/London:20241010T140000 DTSTAMP:20260410T091246 CREATED:20240902T095732Z LAST-MODIFIED:20241003T181307Z UID:5802-1728558000-1728568800@thomasyoungcentre.org SUMMARY:TYC Welcome Day 2024 DESCRIPTION:TYC Welcome Day 2024 Share on X\n\n\n\n\nWe encourage you to attend our in-person TYC Welcome Event which is the perfect opportunity to begin networking with your peers\, and to hear about the fantastic benefits of being affiliated to this active and exciting institute.  Our Interest Group Leads will talk to you about the hot topics they are working on\, and a panel of TYC students and postdocs will be on hand to answer your questions\, providing an overview of TYC activities and opportunities. \n\n\n\nLunch will be provided. \n\n\n\nTell us your PhD topic\, plus one (or more) burning question/s you have for the current TYC PhD students and postdocs\, to enable the panel to cover topics which are relevant to you. Ask them anything – from student life in London and at the TYC\, to what it’s like to undertake a PhD.  Questions will be answered anonymously. \n\n\n\nWe’ll need your confirmation by email to register you\, and send out details.  Don’t forget to include your question/s! Email Karen at tyc-administrator@ucl.ac.uk \n\n\n\n11:05 Introduction to the TYC – Jochen Blumberger \n\n\n\nInterest Group spokespeople present TYC Interest Groups\, and their ‘hot topics’11:15 – Edina Rosta\, UCL Physics / Alessandro Pandini\, Brunel – Soft and Biological Matter (biochemistry\, biophysics\, biomaterials\, statistical mechanics)11:25 – Devis Di Tommaso\, QMUL Chemistry – Structural materials (dislocations\, rheology\, chemimechanics\, tribology)11:35 – Martijn Zwijnenburg\, UCL Chemistry – Functional Materials & Devices (Light-Matter interactions\, spectroscopy\, excited states\, photonics\, plasmonics\, solar energy conversion\, electronic\, thermal and ionic transport)11:45 – Clotilde Cucinotta\, Imperial Chemistry – Surfaces & Interfaces (catalysis\, electrochemistry\, nanostructures)11:55 – Jan Tomczak\, King’s Physics – Methods and Formalisms for simulating materials12:05 – Venkat Kapil\, UCL Physics – Artificial Intelligence and Machine Learning \n\n\n\n12:15 – Student Q&A panel \n\n\n\n13:00 – Lunch social \n\n\n\n14:00 – End URL:https://thomasyoungcentre.org/event/tyc-welcome-day-2024/ LOCATION:Nyholm Room\, Christopher Ingold Building\, Gordon Street\, London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240916T090000 DTEND;TZID=Europe/London:20240920T183000 DTSTAMP:20260410T091246 CREATED:20240523T160012Z LAST-MODIFIED:20240523T160016Z UID:5317-1726477200-1726857000@thomasyoungcentre.org SUMMARY:MSSC - Ab initio Modelling in Solid State Chemistry DESCRIPTION:Morning sessions – Lecture Theatre 1\, Bush House\, Strand Campus\, King’s College LondonAfternoon sessions – Department of Chemistry\, South Kensington Campus\, London SW7 2AZ \n\n\n\n\n\n\n\n\n\n\nMSSC – Ab initio Modelling in Solid State Chemistry Share on X\n\n\n\n\nThe Department of Chemistry and the Thomas Young Centre at Imperial College London and the Theoretical Chemistry Group of the University of Torino\, in collaboration with the Computational Materials Science Group of the Science and Technology Facilities Council (STFC)\, are organizing the 2024 MSSC Summer School on the “ab initio modelling of crystalline and defective solids with the CRYSTAL code”. \n\n\n\nCRYSTAL is a general-purpose program for the study of periodic solids. It uses a local basis set comprised of Gaussian type functions and can be used to perform calculations at the Hartree-Fock\, density functional or global and range-separated hybrid functionals (e.g. B3LYP\, HSE06)\, double hybrid levels of theory. Analytical first derivatives with respect to the nuclear coordinates and cell parameters and analytical derivatives\, up to fourth order\, with respect to an applied electric field (CPHF/CPKS) are available. \n\n\n\nThe structure\, thermodynamics\, vibrational states and a wide range of properties can be computed for crystals\, surfaces\, polymers and molecules. In addition to its long standing use in solid state chemistry and condensed matter physics CRYSTAL is also used by a rapidly growing community of non-specialized users (material scientists\, crystallographers\, geologists\, …). \n\n\n\nThe School is addressed to PhD students\, Post-Docs and researchers with interests in solid state chemistry\, physics\, materials science\, surface science and catalysis. It provides an overview of the possibilities offered by ab initio quantum mechanical techniques adopted in CRYSTAL when applied to the characterization of crystalline materials. \n\n\n\nThe school provides an overview of the underlying theory and fundamental issues affecting use of the code\, with particular emphasis on practical issues in obtaining reliable data efficiently using modern computer hardware. \n\n\n\nThe capabilities of CRYSTAL will be illustrated\, with hands-on tutorials organized in the afternoon sessions. \n\n\n\nThere will be lectures in the morning sessions and hand-on tutorials in the afternoon ones. The poster session will be on Wednesday afternoon. \n\n\n\nDuring the workshop\, you will have the opportunity to interact with the code developersin a friendly and informal atmosphere. \n\n\n\nhttps://www.imperial.ac.uk/mssc/mssc2024/about \n\n\n\nDirectors\n\n\n\n\nS. Casassa\, Università di Torino (Italy)\n\n\n\nA. Erba\, Università di Torino (Italy)\n\n\n\nN. M. Harrison\, Imperial College London (UK)\n\n\n\nG. Mallia\, Imperial College London (UK)\n\n\n\n\nScientific Committee\n\n\n\n\nB. Civalleri\, Università di Torino (Italy)\n\n\n\nF. Corà\, University College London (UK)\n\n\n\nL. Maschio\, Università di Torino (Italy)\n\n\n\n\nTechnical Support\n\n\n\n\nSean M Conner\, Digital Media & Communications Office\, Imperial College London (UK)\n\n\n\n\nAcknowledgments\n\n\n\nThe MSSC2024 organising committee would like to acknowledge the in-kind support of: URL:https://thomasyoungcentre.org/event/mssc-ab-initio-modelling-in-solid-state-chemistry/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240904T110000 DTEND;TZID=Europe/London:20240904T120000 DTSTAMP:20260410T091246 CREATED:20240903T110705Z LAST-MODIFIED:20240903T110712Z UID:5810-1725447600-1725451200@thomasyoungcentre.org SUMMARY:TYC Early Career Researchers' Forum - DESCRIPTION:TYC Early Career Researchers' Forum- Your career in molecular modelling – options for the future Share on X\n\n\n\n\nThe TYC Early Career Researchers’ Forum is run by Postdocs and PhD students\, for each other. It is an opportunity to seek helpful suggestions on current research and to discuss hurdles and share experience and expertise\, regardless of thematic area. \n\n\n\nTake advantage of the forum to broaden your knowledge\, improve the quality of your research\, hone your presentation and networking skills and create new collaborations. URL:https://thomasyoungcentre.org/event/tyc-early-career-researchers-forum/ LOCATION:Nyholm Room\, Christopher Ingold Building\, Gordon Street\, London CATEGORIES:Main event ORGANIZER;CN="Teofilo Cobos Friere":MAILTO:teofilo.freire.19@ucl.ac.uk END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240829T140000 DTEND;TZID=Europe/London:20240829T153000 DTSTAMP:20260410T091246 CREATED:20240722T153341Z LAST-MODIFIED:20240820T104910Z UID:5611-1724940000-1724945400@thomasyoungcentre.org SUMMARY:TYC Seminar: Theory and simulation of redox-reactivity at iron oxide/water interfaces - Kevin Rosso\, PNNL DESCRIPTION:The event is free to attend but registration is required: https://forms.office.com/e/0tPn5mX9BJ \n\n\n\n\n\n\n\n\n\n\nTYC Seminar: Theory and simulation of redox-reactivity at iron oxide/water interfaces – Kevin Rosso\, PNNL Share on X\n\n\n\n\nStructure and dynamics at iron oxide/water interfaces\, which govern rates of adsorption\, electron transfer\, growth/dissolution\, have long been challenging to accurately simulate because of the prominent role of iron cation valence on acidity and ligand exchange behavior\, and unique electronic structure considerations in the solid state. Iron oxides are wide band gap semiconductors with a narrow conduction band arising from strongly localized 3d orbitals. Consequently\, charge carriers tend to self-trap as polarons whose mobilities are controlled by thermally activated site-to-site hopping. Proper theoretical description of such properties requires thoughtful trade-off’s between necessary accuracy versus efficiency. \n\n\n\nI will provide a decadal perspective on computational efforts applied to processes at hematite/water interfaces\, highlighting the importance of steady methodological improvements.  The talk will feature 1) how water organizes and is dynamically stabilized at distinct hematite facets\, 2) the structure and hopping kinetics of electron and hole polarons\, and 3) the free energies of ferrous iron adsorption and valence interchange electron transfer with the surface.  It will be shown that ab initio molecular dynamics is now both a viable and essential tool for accurately determining the H-bonding network of adsorbed water and the acidity constants of surface hydroxo groups\, while static density functional theory is still a useful tool for water binding energetics. Gap-optimized hybrid functionals show that while the hole polaron generally localizes onto a single iron site\, its mobility is limited by the tetragonal distortion it induces\, whereas the electron polaron induces a smaller distortion resulting in delocalization over two neighboring Fe units and a factor of three higher mobility.  Finally\, for computationally intensive processes such as ferrous iron adsorption\, it will be shown that use of neural network potentials such as the Behler-Parrinello type is a promising alternative to ab initio molecular dynamics\, offering both the precision of first principles calculations and an acceleration of 3-4 orders of magnitude. The collective findings bode well for ultimately enabling a robust basis for interpretation of experimental observables near the atomic-scale including complex multi-step processes such as redox-catalyzed dissolution and growth. \n\n\n\nPhysical Sciences Division\, Pacific Northwest National Laboratory\, Richland\, Washington\, 99352\, USA: kevin.rosso@pnnl.gov \n\n\n\nFor online participation join Zoom Meeting: https://ucl.zoom.us/j/92625764389\, Meeting ID: 926 2576 4389 URL:https://thomasyoungcentre.org/event/tyc-seminar-kevin-rosso-pacific-northwest-national-laboratory-pnnl/ LOCATION:UCL Physics E3/7\, Gower Place\, London\, WC1E6 BN\, United Kingdom CATEGORIES:Main event ORGANIZER;CN="Amel Mazari":MAILTO:a.mazari@imperial.ac.uk END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240821T090000 DTEND;TZID=Europe/London:20240823T173000 DTSTAMP:20260410T091246 CREATED:20240520T113732Z LAST-MODIFIED:20240520T114040Z UID:5278-1724230800-1724434200@thomasyoungcentre.org SUMMARY:The MD Analysis UGM (User Group Meeting) in partnership with the Thomas Young Centre DESCRIPTION:Lecture Theatre 1\, Bush House\, Strand Campus\, King’s College London \n\n\n\n\n\n\n\n\n\n\nThe MD Analysis UGM (User Group Meeting) in partnership with the Thomas Young Centre Share on X\n\n\n\n\nAugust 21-23\, 2024 at King’s College London\, in partnership with the Thomas Young Centre. The UGM will bring together users of the MDAnalysis package from different communities. Our goal is to foster an opportunity to connect for interdisciplinary researchers and developers across biomolecular simulations\, soft matter\, materials science and more. \n\n\n\nMDAnalysis strives to be a diverse and welcoming community for all. While the event will be free to attend\, a limited number of bursaries are available to enable those facing financial barriers to attend and present their work. If you would like to apply\, please follow the prompts on the abstract submission form. \n\n\n\nFollow the official event page on the MDAnalysis website for the most up-to-date information about the UGM. If you have any questions or special requests\, you may contact ugm@mdanalysis.org \n\n\n\n\nRegister here\n\n\n\n\n\n\n\n\nThe UGM will bring together users of the MDAnalysis package from different communities. Our goal is to foster an opportunity to connect for interdisciplinary researchers and developers across biomolecular simulations\, soft matter\, materials science and more. Whether you are a new MDAnalysis contributor\, an MDAnalysis core developer\, or a researcher using (or interested in using) MDAnalysis for your work in academia or industry\, this UGM is for you. You can expect: \n\n\n\n\nKeynote talks from experts in the molecular dynamics simulations space (see Keynote Speakers below)\n\n\n\nTalks related to developing and using MDAnalysis for diverse scientific applications\n\n\n\nTutorials diving into new features\n\n\n\nDirect access to the MDAnalysis core developer team to help shape future development of MDAnalysis\n\n\n\nNetworking opportunities to foster new collaborations\n\n\n\nHackathon and other social outings URL:https://thomasyoungcentre.org/event/the-md-analysis-ugm-user-group-meeting-in-partnership-with-the-thomas-young-centre/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240724T013000 DTEND;TZID=Europe/London:20240726T123000 DTSTAMP:20260410T091246 CREATED:20231219T172131Z LAST-MODIFIED:20240816T114227Z UID:4588-1721784600-1721997000@thomasyoungcentre.org SUMMARY:TYC 7th Energy Materials workshop: from data to discovery of new energy materials DESCRIPTION:Venue: Molecular Sciences Research Hub (MSRH) in lecture theatre B10\, Imperial College London\, White City Campus:https://maps.app.goo.gl/5nQGfKXMzuA5vLtH8 (other maps can be found at the bottom of this page) \n\n\n\nMaterials are pivotal to solving the grand challenges that face humanity in the 2020s and beyond\, for example the transition to renewable energy and a more sustainable economy. Often a new material with radically new or improved properties will unlock a new application or make an existing application suddenly economically or technologically viable. \n\n\n\n\n\n\n\n\n\n\nTYC 7th Energy Materials workshop: from data to discovery of new energy materials Share on X\n\n\n\n\nA major challenge\, however\, is the enormous size of the chemical composition space of materials\, which quickly explodes with the number of elements for solid-state materials or the size of molecules for molecular materials. This makes it extremely hard to explore the chemical space of materials properly with experiment and theory alike\, meaning that only a small fraction of all potentially realizable materials have been studied. The recent dramatic advances in robotic synthesis and characterisation platforms address this issue from an experimental perspective\, while on the theory front machine learning and material informatics methods have been developed to accelerate screening. Both theoretical and experimental advances are now being integrated in terms of self-driving labs and automated discovery. \n\n\n\nIn this workshop we will bring together the theoretical and experimental community to discuss how we can accelerate material discovery for energy applications\, e.g. new semiconductors for solar cells or light emitting diodes or new materials that intercalate ions for batteries\, and importantly how we can do so by integrating robotic experiment and computational prediction and by making optimal use of the data generated. In contrast to other meetings which often discuss either theoretical or experimental advances in this field\, our focus on how theory and experiment can be integrated in an optimal way makes this meeting unique\, as well as our focus on materials that will be practically relevant for energy generation\, conversion and storage rather than materials in the abstract. \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nTYC-7th-Energy-programmeDownload\n\n\n\nProgramme\n\n\n\nWednesday afternoon (July 24): Automation and acceleration  \n\n\n\n1:30pm: Registration open1:50pm: Welcome2.00pm: Matthew Rosseinsky (Liverpool): Discovery synthesis of inorganic functional materials in the digital age2.30pm: Volker Deringer (Oxford): Machine-learning-driven advances in modelling battery materials on the atomic scale3.00pm: Coffee break3.30pm: Becky Greenaway (Imperial): High-Throughput Approaches for the Discovery of Organic Materials4.00pm: Robert Palgrave (UCL): Challenges in high-throughput inorganic material prediction and autonomous synthesis4.30pm:  Shubham Vishnoi (Limerick): High-throughput Computational Screening of Sustainable\, Eco-friendly Crystal Piezoelectrics4.45pm: Anthony Onwuli (Imperial): Expanding materials embeddings for more expressive machine learning models5.00pm:  Discussion (led by Aron Walsh)5.30pm: Poster session \n\n\n\nThursday morning (July 25): From atoms to devices  \n\n\n\n9.30am: Pascal Friederich (KIT): Machine Learning for Simulation\, Understanding\, and Design of Molecules and Materials10.00am: Hanna Tuerk (EPFL): Unlocking the Potential of Lithium Thiophosphate: Searching Chemical Moieties that Determine Surface Reactivity10.15am: Simao Joao (Imperial): Computational nanoparticle screening for efficient plasmo-catalysis10.30am: Coffee break11.00am: Alexander Bagger (DTU): Data-driven symbiosis between computations & experiments for electrochemical reactions11:30am: Juliana Morbec (Keele): Designing organic/2D heterostructures for photovoltaic applications11.45am: Olivier Henrotte (Munich):  Energizing materials with sunlight12:15pm: Discussion (led by Martijn Zwijnenburg)12.45pm: Lunch  \n\n\n\nThursday afternoon: Data for large-scale facilities and benchmarks  \n\n\n\n2.00pm: Jeremy Frey (STFC): The Physical Sciences Data Infrastructure (PSDI)2.30pm: Tom Penfold (Newcastle): Deep Neural Networks for X-ray Spectroscopy: Hero or Zero?3.00pm: Jose Recatala Gomez (NTU): Accelerated solid-state synthesis of functional inorganic materials3.15pm: Coffee3.45pm: Alex Ganose (Imperial): Computational materials discovery in the age of automation4.15pm: Mahika Luthra (Aarhus): Screening of Oxide Catalysts using Machine Learning Foundation Models4.30pm: Jaqui Cole (Cambridge): Data platforms for materials scientists5.00pm: Discussion (led by Keith Butler) \n\n\n\nFriday morning (July 26): From force fields to generative models \n\n\n\n9.30am: Seungwu Han (Seoul): Application of pretrained machine learning force fields to energy materials10.00am: Venkat Kapil (UCL):  Towards full quantum first-principles simulations via machine learning10.15am: Federico Hernandez (Bristol): Quantum and machine learning photodynamics of solid-state materials for energy applications10.30am: Coffee11:00am: Tian Xie (Microsoft): MatterGen: a generative model for inorganic materials design11.30am: Kedar Hippalgaonkar (NTU): Property-directed generative design and experimental validation of inorganic crystals12.00pm: Discussion (led by Clotilde Cucinotta)12.30pm: End of Conference \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nGenerously sponsored by the Ada Lovelace Centre\, APL Machine Learning\, CCP9\, CECAM JC Maxwell\, the Henry Royce Institute\, Psi-k\, Nature Synthesis\, Digital Discovery\, and STFC \n\n\n\n\n\n\n\nRegister for the workshop here: \n\n\n\n\n Register \n\n\n\n\nIf you are attempting to register from a Medical\, Educational or Governmental Institution whether working onsite\, or remotely from home\, a Firewall may prevent you from making the booking. You will therefore need to use another Internet connection.  You should also use either a Laptop or PC to make the booking\, and not i-Phone or tablet\, and either Firefox or Microsoft’s the Edge rather than Google Chrome. \n\n\n\n\nSubmit your abstract\n\n\n\n\nWe may be able to provide some financial assistance for delegates who experience financial strain by registering for this workshop.  Please send an email to the organising committee at tyc-administrator@ucl.ac.uk justifying your reason for applying for support to attend the meeting. \n\n\n\n\n\n\n\nMap of White City and closest stations: \n\n\n\n\n\n\n\nLink to the White City Campus map:https://www.imperial.ac.uk/media/imperial-college/visit/public/WhiteCityCampus.pdf \n\n\n\nSuggested hotels: \n\n\n\nHoliday Inn London – West (20 minutes on the Central line\, including 15-minute walk)  \n\n\n\nTravelodge London Acton hotel (19 minutes on the Central Line\, including 15-minute walk)  \n\n\n\nNovotel London West (29 minutes by bus\, including 7-minute walk)  \n\n\n\n\n\n\n\n\n\n\n\nContact:Johannes Lischnerj.lischner@imperial.ac.uk \n\n\n\nOrganisers:Keith Butler – University College LondonClotilde Cucinotta – Imperial College LondonJohannes Lischner – Imperial College LondonAlin Marin Elena – Science & Technology Facilities Council (STFC)Alex Shluger – University College LondonKaren Stoneham – University College LondonAron Walsh – Imperial College LondonMartijn Zwijnenburg – University College London \n\n\n\n\n\n\n\n\n\n\n\nBy registering for this conference\, you agree to our code of conduct for the event. \n\n\n\nCode of Conduct \n\n\n\nWe value the participation of every member of the materials and molecular modelling community and want to ensure that everyone has an enjoyable and fulfilling experience\, both professionally and personally. Accordingly\, all participants of the 7th Energy Materials Workshop are expected to always show respect and courtesy to others.  The TYC and its partners strive to maintain inclusivity in all of our activities.  All participants (staff and students) are entitled to a harassment-free experience\, regardless of gender identity and expression\, sexual orientation\, disability\, physical appearance\, body size\, race\, age\, and/or religion. Harassment in any form is not acceptable for any of us.  We respectfully ask all attendees of the 7th Energy Workshop to kindly conform to the following Code of Conduct: \n\n\n\n\nTreat all individuals with courtesy and respect.\n\n\n\nBe kind to others and do not insult or put down other members.\n\n\n\nBehave professionally. Remember that harassment and sexist\, racist\, or exclusionary jokes are not appropriate.\n\n\n\nHarassment includes\, but is not limited to\, offensive verbal comments related to gender\, sexual orientation\, disability\, physical appearance\, body size\, race\, religion\, sexual images in public spaces\, deliberate intimidation\, stalking\, following\, harassing photography or recording\, sustained disruption of discussions\, and unwelcome sexual attention.\n\n\n\nParticipants asked to stop any harassing behaviour are expected to comply immediately.\n\n\n\nContribute to communications with a constructive\, positive approach.\n\n\n\nBe mindful of talking over others during presentations and discussion and be willing to hear out the ideas of others.\n\n\n\nAll communication should be appropriate for a professional audience\, and be considerate of people from different cultural backgrounds. Sexual language and imagery are not appropriate at any time.\n\n\n\nChallenge behaviour\, action and words that do not support the promotion of equality and diversity.\n\n\n\nArrive at the conference events punctually where possible.\n\n\n\nShow consideration for the welfare of your friends and peers and\, if appropriate\, provide advice on seeking help.\n\n\n\nSeek help for yourself when you need it.\n\n\n\n\nYour data \n\n\n\nThank you for your interest in attending this workshop. Any information collected from you will be used to help us to organise the event\, and to contact you with details relevant to the event only.  URL:https://thomasyoungcentre.org/event/tyc-7th-energy-materials-workshop/ CATEGORIES:Main event ORGANIZER;CN="Scott Woodley":MAILTO:scott.woodley@ucl.ac.uk END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240718T160000 DTEND;TZID=Europe/London:20240718T173000 DTSTAMP:20260410T091246 CREATED:20240417T112532Z LAST-MODIFIED:20240712T103543Z UID:5132-1721318400-1721323800@thomasyoungcentre.org SUMMARY:TYC Seminar: David Casanova\, Donostia IPC\, and Alston Misquitta\, QMUL DESCRIPTION:Ramsay Lecture Theatre\, Christopher Ingold Building\, refreshments in the Nyholm Room \n\n\n\n\n\n\n\n\n\n\nTYC Seminar: David Casanova\, Donostia IPC\, and Alston Misquitta\, QMUL Share on X\n\n\n\n\nMolecular electronic structure: from electron correlation to photophysics\, magnetism and more – David CasanovaIn this talk\, I will present the research activities undertaken by our group focused on the study of the electronic structure of molecular systems. Over the recent years\, our efforts have been focused on diverse and complementary facets\, spanning the development\, implementation\, and application of quantum chemistry methodologies. These approaches have been instrumental in dissecting an extensive array of molecular systems\, probing their inherent properties\, and unraveling their responses to stimuli such as electromagnetic radiation\, external magnetic fields\, and mechanical perturbations. The talk will provide a comprehensive overview of our progress in several key areas\, including the development of quantum chemistry methodologies tailored for both ground and excited states\, the introduction of efficient quantum algorithms for quantum chemistry\, the characterization of strongly correlated molecules\, the study of intricate molecular photophysical processes\, the computational study of magnetic properties of high spin molecules\, and the simulation of excited state dynamics and energy transport in molecular materials. Finally\, I will also show some examples of collaborative works with experimental investigations.  \n\n\n\nClassifying the unobservable: Making sense of distributed multipoles from atoms-in-a-molecule methods – Alston J. MisquittaAtoms-in-a-molecule (AIMs) are a useful construct as they lead to concepts we can interpret and also use for building models. For example\, AIMs lead to distributed multipoles which are the foundation of a number of force-fields both in the traditional sense\, and also\, recently\, in the machine-learning sense\, using for example\, equivariant graph neural networks. But we have a problem: AIMs are not unique\, and are not directly observable. This ambiguity has given rise to a zoo of AIM methods\, and consequently we have access to a wide range of distributed multipolar models which all lead to results that agree in a certain limit. \n\n\n\nThis is a disturbing state of affairs\, but in this talk I will demonstrate that we have a means of quantitatively ranking the results from AIM methods by imposing a “simplicity” requirement that is quantified (mainly) through the Kullback-Leibler (KL) divergence.  \n\n\n\nThe KL divergence allows us to capture the qualitative sense of simplicity to allow us to distinguish between multipolar models from MBIS\, BS-ISA\, and the very recently developed Linear-ISA (L-ISA) methods. This allows us to not only make well-defined statements about distributed multipolar models\, but also allows us to shed new light on our understanding of the properties of important complexes.  URL:https://thomasyoungcentre.org/event/tyc-seminar-david-casanova-donostia-ipc-and-alston-misquitta-qmul/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240702T150000 DTEND;TZID=Europe/London:20240702T180000 DTSTAMP:20260410T091246 CREATED:20240131T154158Z LAST-MODIFIED:20240613T095247Z UID:4734-1719932400-1719943200@thomasyoungcentre.org SUMMARY:TYC Symposium: Georg Kresse - Vienna\, Volker Blum - Duke & Chris Skylaris - Soton DESCRIPTION:XLG1 LT\, Christopher Ingold Building\, followed by a drinks reception in the Nyholm Room \n\n\n\n\n\n\n\n\n\n\nTYC Symposium: Georg Kresse – Vienna\, Volker Blum – Duke & Chris Skylaris – Soton Share on X\n\n\n\n\nMachine learning and beyond DTF methods: quantative materials modelling at your fingertips (title to be confirmed) – Georg Kresse\, University of Vienna \n\n\n\nEnergy Levels\, Their Spin Character\, Symmetry\, Defects and Dopants: Organic-Inorganic Semiconductors from Large-Scale Hybrid DFT – Volker Blum\, Duke UniversityHybrid organic-inorganic metal halide perovskites (HOI-MHPs) have captured the attention of a large audience since several three-dimensional perovskites emerged as leading candidates for next-generation photovoltaics. The ability to tailor hybrid organic-inorganic perovskites of different dimensionalities (especially layered\, i.e.\, two-dimensional) by rationally selecting organic and inorganic functionalities renders them interesting for practically any semiconductor functionality\, including coherent phenomena\, spin transport and spin-optoelectronic phenomena. We show how layered HOI-MHPs can be understood as effective quantum wells\, with relative band alignments captured accurately by spin-orbit-coupled hybrid density functional theory for large systems\, here applied to systems up to 3\,383 atoms in size. Deliberate introduction of inversion symmetry breaking by chiral molecules leads to large relativistic spin splittings that can be rationalized and tuned using a simple structural descriptor in the inorganic layer. Based on this understanding\, we show how tunable structural chirality transfer occurs in tailored layered HOI-MHPs as well as quantum dots. One key challenge for HOI-MHPs is dopability\, i.e.\, deliberate control over carrier type (n-type or p-type) and carrier concentrations by substitutions. In supercell calculations including over 1\,500 atoms\, we directly predict doping levels of Bi and Sn in the paradigmatic layered perovskite phenethylammonium lead iodide\, showing that these results in principle agree well with experimental observations. In particular\, we explain the observed slight p-type doping by Sn substitution of Pb via a preference of Pb vacancies to occur in close proximity to substitutional Sn. A detailed analysis of experimental data shows that Bi-doping\, which should lead to n-type doping\, appears to be compensated by a defect population with lower-lying acceptor levels\, which must be identified and mitigated in order to achieve successful doping. \n\n\n\nLarge-scale quantum atomistic and multiscale simulations of batteries – Chris-Kriton Skylaris\, University of SouthamptonWe are developing new software tools with unique capabilities for large-scale atomistic electrochemical simulations under operational conditions. The aim is to not only capture all the essential chemistry and physics of devices such as batteries\, but also to provide the parameters needed for bridging atomistic with larger scale simulations. Our developments are within the ONETEP program [1]\, which is based on a linear-scaling reformulation of density functional theory (DFT) that allows atomistic simulations of several orders of magnitude more atoms than conventional DFT approaches\, so that we can study more complex models. In this talk\, I will outline our developments so far\, which include methods for metallic systems\, solvent and electrolyte models [2]\, and a grand-canonical approach which allows simulations at fixed voltage with respect to a computational reference electrode [3-4]. Also\, I will describe our ongoing development of new DFTB approaches within the linear-scaling framework of ONETEP which will enable simulations at longer timescales to allow study of problems such as the chemistry taking place during SEI formation. Finally\, I will summarise recent applications of these tools to the process of lithium metal deposition on anodes and its competition with Li dendrite formation [5]\, one of the major mechanisms of battery degradation. \n\n\n\nReferences \n\n\n\n[1] The ONETEP linear-scaling density functional theory program. J. C. A. Prentice\, J. Aarons\, J. C. Womack\, A. E. A. Allen\, L. Andrinopoulos\, L. Anton\, R. A. Bell\, A. Bhandari\, G. A. Bramley\, R. J. Charlton\, R. J. Clements\, D. J. Cole\, G. Constantinescu\, F. Corsetti\, S. M.-M. Dubois\, K. K. B. Duff\, J. M. Escartín\, A. Greco\, Q. Hill\, L. P. Lee\, E. Linscott\, D. D. O’Regan\, M. J. S. Phipps\, L. E. Ratcliff\, Á. R. Serrano\, E. W. Tait\, G. Teobaldi\, V. Vitale\, N. Yeung\, T. J. Zuehlsdorff\, J. Dziedzic\, P. D. Haynes\, N. D. M. Hine\, A. A. Mostofi\, M. C. Payne\, and C.-K. Skylaris. J. Chem. Phys. 152 (2020) 174111.[2] Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory. J. Dziedzic\, A. Bhandari\, L. Anton\, C. Peng\, J. C. Womack\, M. Famili\, D. Kramer\, and C.-K. Skylaris. J. Phys. Chem. C. 124 (2020) 7860-7872.[3] Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces. A. Bhandari\, L. Anton\, J. Dziedzic\, C. Peng\, D. Kramer\, and C.-K. Skylaris. J. Chem. Phys. 153 (2020) 124101.[4] Electrochemistry from first-principles in the grand canonical ensemble. A. Bhandari\, C. Peng\, J. Dziedzic\, L. Anton\, J. R. Owen\, D. Kramer\, and C.-K. Skylaris. J. Chem. Phys 155 (2021) 024114.[5] Mechanism of Li nucleation at graphite anodes and mitigation strategies. C. Peng\, A. Bhandari\, J. Dziedzic\, J. R. Owen\, C.-K. Skylaris\, and D. Kramer.  J. Mater. Chem. A\, 2021\,9\, 16798; Li nucleation on the graphite anode under potential control in Li-ion batteries. A. Bhandari\, C. Peng\, J. Dziedzic\, J.R. Owen\, D. Kramer\, C.-K. Skylaris\, J. Mater. Chem. A\, 2022\,10\, 11426. URL:https://thomasyoungcentre.org/event/tyc-soiree-georg-kresse-university-of-vienna/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240626T120000 DTEND;TZID=Europe/London:20240626T133000 DTSTAMP:20260410T091246 CREATED:20240412T111634Z LAST-MODIFIED:20240619T125757Z UID:5118-1719403200-1719408600@thomasyoungcentre.org SUMMARY:MMM Hub Software Spotlight: SmartSim DESCRIPTION:Venue: ONLINE \n\n\n\n\n\n\n\n\n\n\nMMM Hub Software Spotlight: SmartSim Share on X\n\n\n\n\nAndrew Shao from Hewlett Packard will showcase the capabilities of the SmartSim package. \n\n\n\nFuture talks aim to include commonly codes used on Young\, such as Quantum ESPRESSO and Casino and include some emerging technologies such as machine learning with Keras\, Tensorflow and Torch \n\n\n\nJoin Zoom Meeting \n\n\n\nhttps://ucl.zoom.us/j/99746496587?pwd=UUJHeFBzU3p1a0crTEh2T1lrNUFrUT09 \n\n\n\nPasscode:TYCSWS URL:https://thomasyoungcentre.org/event/mmm-hub-software-spotlight-smartsim/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240620T150000 DTEND;TZID=Europe/London:20240620T180000 DTSTAMP:20260410T091246 CREATED:20240131T152219Z LAST-MODIFIED:20240618T145350Z UID:4728-1718895600-1718906400@thomasyoungcentre.org SUMMARY:2nd TYC Early Career Award 2024 DESCRIPTION:Torrington Place (1-19)\, room G13 \n\n\n\n\n\n\n\n\n\n\n2nd TYC Early Career Award 2024 Share on X\n\n\n\n\nThe TYC Early Career Prize\, established in 2022 will be awarded to an early career researcher in recognition of their original published research in the theory and/or simulation of materials or (bio)molecules. \n\n\n\nThe awardee will be selected by a panel of academics in the broad field of theory and simulation of materials and molecules\, and invited to UCL in London to give an presentation of their research work at a special in-person Symposium\, to be held in London on 20 June 2024.Shortlisted applicants are invited to give an oral presentation of their research work at this special in-person Symposium. \n\n\n\n\nRegister to attend\n\n\n\n\n\n\n\n\nAttendance is free but we kindly ask you to register before 6th June \n\n\n\nPlease be aware that you will be asked to demonstrate the purpose of your visit on entry to the venue building. This could include showing evidence of the reason for attending campus\, such as an email invitation or ticket to your event. We will make a list of attendees available to the security team in advance so that they know to expect you. \n\n\n\n\n\n\n\nSchedule:15:00-15:30  Photophysics and photochemistry in organic crystals – Federico Hernandez\, QMUL/UCL15:30-16:00  Coarse-grained modelling for molecular materials design – Emma Wolpert – Imperial College London16:00-16:15  Coffee16:15-16:45  Boosting the H2 adsorption energy using insights from quantum Monte Carlo and density functional theory – Yasmine Al-Hamdani\, University College London16:45-17:15  Atomistic modelling of moiré materials – Indrajit Maity – Imperial College London17:15-18:00 Reception and Prize Giving \n\n\n\n\n\n\n\nPhotophysics and photochemistry in organic crystals – Federico J. HernándezLight-activated phenomena underpin applications in optoelectronic devices\, sensors and energy materials among others. These processes take place in the condensed phase and the environment has an active role by either restricting the motions of the excited molecules (“cage effect”) or directly participating in the main excited mechanisms.1 A full understanding of these phenomena at the atomic level is required to optimize quantum efficiencies and aid the design of new materials with tailored properties. \n\n\n\nComputational studies of photophysics and photochemistry in the solid state are extremely challenging due to the substantial computational cost of high-fidelity calculations of chromophore excited-state dynamics in periodic systems. A pragmatic approach requires the implementation of reasonable approximations to mitigate the computational cost without sacrificing accuracy. In the last years\, I have focused on the development and application of an efficient QM/QM’ multiscale approach to model the photochemistry and photophysics of molecular crystals in both the static and dynamic frames. In this presentation\, I will showcase illustrative examples of modelling radiative\, nonradiative\, transport and photochemistry occurring in different molecular crystals.2-5 The selected systems have applications in optoelectronics and renewable energies\, such as organic solar cells\, organic light-emitting diodes and molecular organic solar thermal materials.    \n\n\n\n[1] F. J. Hernández and R. Crespo-Otero. “Modeling Excited States of Molecular Organic Aggregates for Optoelectronics” Ann. Rev. Phys. Chem. 2023\, 74:547-57.[2] F. J. Hernández\, R. Crespo-Otero. J. Mater. Chem. C.\, 2021\, 9\, 11882.[3] A. Sidat\, F. J. Hernández\, L. Stojanović\, A. J. Misquitta and R. Crespo-Otero. Phys. Chem. Chem. Phys. 2022\, 24\, 29437-29450[4] Li\, F. J. Hernández\, C. Salguero\, S. A. Lopez\, R. Crespo-Otero\, J. Li. 10.26434/chemrxiv-2024-l21qz [5] F. J. Hernández\, J. M. Cox\, J Li\, S. A. Lopez and R. Crespo-Otero. “Tools for understanding photochemical processes in molecular crystals: fromage/PyRAI2MD ” (in preparation) \n\n\n\n\n\n\n\nCoarse-grained modelling for molecular materials design – Emma WolpertCoarse-grained models are widely used to reduce the computational cost of simulating materials phase behaviour whilst retaining the main chemical and physical degrees of freedom. But beyond reducing computational cost\, coarse-grained models can also be used to develop design rules by highlighting the degrees of freedom which are responsible for materials phase behaviour. Here we show how coarse-grained models can be used for molecular materials design\, focusing on the supramolecular assembly of porous organic cages—molecules with permanent internal cavities. We predict the solid-state phase behaviour of the cages by relating their underlying geometry to a hard polyhedra with directional interactions between favoured packing motifs1. Our results show that by manipulating the parameters of our coarse-grained model\, we can reproduce the phase space spanned by porous organic cages found within the literature. By mapping the coarse-grained phase space back onto calculated intermolecular interactions\, we can directly relate each cage to its likely crystal packing structure\, highlighting the potential for this model to predict the packing of new cages\, inform design rules\, and motivate targeted cage design. Moreover\, we can use atomistic calculations between dimers of cages to inform our coarse-grained models for ab initio crystal structure prediction. The principle used is not unique to porous organic cages and we showcase examples of how coarse-grained modelling can be used for materials design in other molecular material such as organic semiconductors and covalent organic frameworks2. \n\n\n\n[1] EH Wolpert and KE Jelfs\, Chem. Sci. 13\, 13588-13599 (2022).[2] EH Wolpert\, A Tarzia\, and KE Jelfs\, Chem. Commun. 59\, 6909-6912 (2023). \n\n\n\n\n\n\n\nBoosting the H2 adsorption energy using insights from quantum Monte Carlo and density functional theory – Yasmine Al-HamdaniA more sustainable world requires a host of different strategies and hydrogen is set to play an increasingly important role in green energy. Specifically\, hydrogen has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However\, hydrogen gas storage is a major bottleneck for its large-scale use as current storage methods are energy intensive. Among different storage methods\, physisorbing molecular hydrogen at ambient pressure and temperatures is a promising alternative—particularly in light of the advancements in tunable lightweight nanomaterials and high throughput screening methods. Nonetheless\, understanding hydrogen adsorption in well-defined nanomaterials remains experimentally challenging and reference information is scarce. \n\n\n\nAmong many potential materials\, layered materials such as graphene present a practical advantage as they are lightweight. However\, graphene and other 2D materials typically bind hydrogen too weakly to store it at the typical operating conditions of a hydrogen fuel cell. Modifying the material\, for example by decorating graphene with adatoms\, can strengthen the adsorption energy. In this talk\, I will show that we can use density functional theory modelling to understand the binding mechanisms at play and that a reference wavefunction based method\, namely quantum Monte Carlo\, is needed to accurately predict the absolute adsorption energy for different materials. By carefully combining the insights from these modelling methods\, we build our understanding for boosting the hydrogen adsorption energy. \n\n\n\n\n\n\n\nAtomistic modelling of moiré materials – Indrajit MaityIf one places a regularly ruled transparent plastic sheet on top of another identical plastic sheet and then rotates the top sheet while holding the bottom one fixed\, a beautiful moiré pattern emerges. Since 2018\, experimentalists have been able to create similar moiré patterns with two-dimensional materials\, such as graphene or transition-metal dichalcogenides. These novel moiré materials exhibit many fascinating electronic\, vibrational\, and optical properties\, including superconductivity\, and long-lived excitons\, all of which are tunable through the twist angle. The major bottleneck in accurate atomistic modelling of moiré materials is that the unit cell contains hundreds to thousands of atoms. Therefore\, well-established ab-initio approaches cannot be directly applied due to significant\, sometimes prohibitive\, computational costs.  \n\n\n\nIn this talk\, I will discuss how we exploit a combination of large-scale classical simulations and ab-initio density functional theory calculations to compute electronic and vibrational properties of moiré materials. I will also introduce a new framework to efficiently compute the optical properties of moiré materials\, where we exploit the localized nature of Wannier functions based on large-scale DFT calculations for single-particle computations\, in conjunction with an analytical Keldysh potential to represent the screened Coulomb interactions. My talk will revolve around three emergent properties in moiré systems: chiral phonons\, surfing electrons\, and Wannier excitons. URL:https://thomasyoungcentre.org/event/2nd-tyc-early-career-award-2024/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240530T130000 DTEND;TZID=Europe/London:20240530T180000 DTSTAMP:20260410T091246 CREATED:20240223T172535Z LAST-MODIFIED:20240517T104436Z UID:4900-1717074000-1717092000@thomasyoungcentre.org SUMMARY:TYC DMFT mini-workshop - Correlations\, Topology\, and Entanglement in Materials DESCRIPTION:Venue: Bush House SE 2.12  \n\n\n\n\n\n\n\n\n\n\nTYC DMFT mini-workshop – Correlations\, Topology\, and Entanglement in Materials Share on X\n\n\n\n\n\n\n\n\n\n\n\n\nDynamical mean-field theory (DMFT) and its extensions offer a non-perturbative description of electronic correlations\, allowing us to elucidate the nature of the Mott transition and Kondo physics\, to name just a few. With advancing methodologies and algorithms\, we are now able to tackle phenomena beyond (standard) spectral and optical properties of correlated materials. \n\n\n\nIn this mini workshop\, we will delve into the intricate interplay between correlations\, topology and entanglement. Many-body physics can lead to new topological phases\, in addition to challenging the stability of topological signatures (e.g.\, quantized currents) derived for non-interacting systems. In turn\, correlations and entanglement have long been intertwined in quantum information theory. We will hear about topological Mott insulators and recent incursions of entropy measures into the realm of many-body physics\, shedding new light on the correlated electron problem. \n\n\n\n\n\n\n\nPreliminary Agenda13:00-13:50 DMFT for the gifted amateur (Pre-workshop tutorial) – Jan M Tomczak14:00-15:00 Mott insulators with boundary zeros – Giorgio Sangiovanni15:00-15:15 Coffee Break15:15-16:15 Quantum and classical correlations close to a Mott insulator – Giovanni Sordi16:15-16:30 Break16:30-16:50 The Hall conductivity in correlated electron systems — Georg Rohringer16:50-17:10 Axion quasiparticles in magnetic topological insulators\, and their role in detecting dark matter — David J. E. Marsh17:10-17:20 Break17:20-17:40 Topological quantum chemistry from a localised basis set perspective — Emanuele Maggio17:40-18:00 Superconductivity and Mottness in Organic Charge Transfer Materials — Thomas Schäfer \n\n\n\n\n\n\n\nSpeakers \n\n\n\nMott insulators with boundary zeros – Giorgio Sangiovanni\, Universität Würzburg\, GermanyAbstract: In the recent literature\, the concept of topological Mott insulator has been spelled out in quite different ways. Most of the proposed realizations rely either on Hartree-Fock approximations or on appropriately defined auxiliary degrees of freedom. I will discuss a novel\, remarkably simple way of describing a topological Mott insulator without long-range order based on the topological properties of their Green’s function zeros in momentum space. After discussing the fate of the bulk-boundary correspondence in these systems\, I will show how the zeros can be seen as a form of “topological antimatter” with distinctive features associated to the annihilation with conventional topologically protected edge modes. \n\n\n\n\n\n\n\nQuantum and classical correlations close to a Mott insulator – Giovanni Sordi\, Royal Holloway\, University of London\, UKAbstract: Quantum and classical correlations among electrons in interacting systems generate remarkable phases of matter. Quantum information theory provides new concepts\, based on the entanglement\, for characterizing phases of matter and phase transitions in such systems. I’ll show that entanglement-related properties shed new light on the pseudogap and on the strongly correlated superconductivity emerging from a doped Mott insulator. I’ll review recent work on this problem in the context of the two-dimensional Hubbard model at finite temperature\, solved with cluster dynamical mean-field theory and with a focus on key measures of correlations — thermodynamic entropy\, local entropy\, and total mutual information. I’ll show that the unveiled links between quantum and classical correlations provide a unified framework for the phenomenology of hole-doped cuprates and predictions for ultracold atoms loaded in optical lattices. \n\n\n\n\n\n\n\nThe Hall conductivity in correlated electron systems – Georg Rohringer – King’s College London \n\n\n\nThe Hall conductivity describes the response current perpendicular to the direction of an applied electric field which occurs in many-electron systems that are exposed to a transverse magnetic field. It has been found that in lattice systems this quantity is typically quantized and corresponds to a topological invariant of the band structure\, i.e.\, the so-called first Chern number. Strictly speaking\, such an exact correspondence holds only for non-interacting systems at zero temperature and the effect of correlations on the quantized Hall conductivity is still highly unclear. As a first step in this direction\, we have calculated the Hall conductivity in the Hubbard model in a magnetic field by means of dynamical mean field theory (DMFT). Within this approach all purely local correlation effects are included by means of a local self-energy. We find that upon increasing the interaction strength between the particles the size of the quantized plateaus of the Hall conductivity is reduced and eventually vanishes. \n\n\n\nThis reduction of the Hall conductivity can be explained by a correlation driven shift of spectral weight to the -otherwise gaped- Fermi level which destroys the exact correspondence to the topological invariance and\, hence\, the integer quantum Hall effect. Interestingly\, this mechanism is to a certain extent opposite to the suppression of the normal conductivity in an interacting electron systems which is driven by a transfer of spectral weight away from the Fermi level due to correlations. \n\n\n\n\n\n\n\nAxion quasiparticles in magnetic topological insulators\, and their role in detecting dark matter – David J. E. Marsh – King’s College London \n\n\n\nAn “axion” is a hypothetical fundamental particle that interacts with the electromagnetic Chern-Simons topological term. This term arises in topological insulators (TIs) that preserve inversion\, P\, and time reversal\, T\, symmetry as a manifestation of the topological magneto-electric effect due to Hall conductivity. Magnetic TI’s with broken inversion symmetry allow for the coupling of magnetic excitations to the Chern-Simons term and thus the existence of “axion quasiparticles”. In antiferromagetic TIs\, axion quasiparticles correspond to the longitudinal AF magnon. Candidate materials include Mn2Bi2Te5 and Bi(Fe)2Se3. The axion quasiparticle can be detected by the Kerr rotation effect in optical or by observation of a THz gap due to formation of an axion-polariton in the presence of applied magnetic field. Typical AF energies in the meV range place axion quasiparticles in an interesting resonance band for use as detectors of the fundamental axion particle which may compose the dark matter in our galaxy. \n\n\n\n\n\n\n\nTopological quantum chemistry from a localised basis set perspective – Emanuele Maggio – Scuola Superiore Meridionale\, Napoli\, Italy \n\n\n\nThe identification of topological materials has long been aided by computational discoveries of new phases of matter\, in fact\, to date the experimental contribution has been chiefly to confirm or disprove theoretical predictions concerning specific materials. Among the theoretical tools we can enumerate the calculation of topological invariants\, which is quite computationally demanding\, and for this reason\, it has been integrated with different computational strategies\, such as the evaluation of symmetry indicators\, which may help restrict the palette of candidate materials for the successive evaluation of the topological invariants. \n\n\n\nAmong these\, a clear signature is the presence of a band inversion\, that is the behaviour of a Bloch state in the vicinity of a high symmetry point with respect to a particular symmetry operation\, where the symmetry character is swapped between two Bloch states separated by an energy gap. In general\, this is a telltale sign of a non-trivial topological material since it is not possible to define a global energy dispersion curve with the aid of labels that reflect the local transformation properties of the Bloch state in question. \n\n\n\nThis observation is at the core of the approach in the Topological Quantum Chemistry\, where the search for topological materials fundamentally reduces to the identification of global dispersion relations\, or to the impossibility to find any for a given energy curve. The chief inconvenience with current implementations of this method is that it is reliant on the mapping from plane wave basis functions to localised (Wannier) orbitals. In this contribution\, I am presenting a more cogent computational approach\, where the Bloch states can be constructed analytically starting from Gaussian type orbitals (GTO’s) –a widespread choice of localised basis set for many computational quantum chemistry software packages- hence superseding a computationally capricious step in the general algorithm. \n\n\n\nThanks to the analytic representation of Bloch states for each GTO type\, it is possible to associate a local label to each of them\, compounding the local information (such as orbital type and associated Wyckoff position) with the transformation properties under the symmetry group of the wavevector. Simple considerations about compatibility relations at different k-points allow for the expedite construction of global dispersion curves or\, alternatively\, for the identification of material candidates with a non-trivial topological electronic structure. \n\n\n\n\n\n\n\nSuperconductivity and Mottness in Organic Charge Transfer Materials – Thomas Schäfer – Max Planck Institute for Solid State Research\, Stuttgart\, Germany \n\n\n\nThe phase diagrams of organic superconductors assemble a plethora of fundamental phenomena of strongly correlated systems in two dimensions. We analyze a minimal model for these compounds\, the Hubbard model on an anisotropic triangular lattice\, by means of cutting-edge quantum embedding methods\, respecting the lattice symmetry. We determine the crossover from a Fermi liquid to a Mott insulator by momentum-selective destruction of the Fermi surface reminiscent of a pseudogap. In the immediate vicinity of the metal-insulator crossover we demonstrate the existence of unconventional superconductivity by directly entering the symmetry-broken phase. Our results are in remarkable agreement with experimental phase diagrams of κ-organics for which we motivate future spectroscopic studies of hot and cold spots. URL:https://thomasyoungcentre.org/event/tyc-dmft-mini-workshop/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240522T093000 DTEND;TZID=Europe/London:20240522T180000 DTSTAMP:20260410T091246 CREATED:20240130T133418Z LAST-MODIFIED:20240521T135504Z UID:4715-1716370200-1716400800@thomasyoungcentre.org SUMMARY:TYC Postgraduate Student Day 2024 DESCRIPTION:Imperial College London\, Royal School of Mines\, room 228 \n\n\n\nDirections to the Imperial College London Royal School of Mines Imperial Campus map \n\n\n\n\n\n\n\n\n\n\nTYC Postgraduate Student Day 2024 Share on X\n\n\n\n\nThe TYC Student Day is a one-day celebration of the research in theory and simulation of materials and molecules that is done by PhD students in the four London Colleges that make up the TYC (UCL\, Imperial\, King’s and QMUL)\, and Brunel University London and London South Bank University. There is a programme of talks given by a selection of final year students\, together with a poster session\, and invited guest speakers. \n\n\n\nCash prizes will be awarded for the ‘Best Talk’ and ‘Best Poster’. \n\n\n\nWe invite all TYC students to submit abstracts to present a poster of their research\, and for final year students to submit abstracts for talks.  ~12 talks will be selected (12 minute presentations and 2 minute Q&A)\, and all of the posters from across the four London TYC colleges\, plus LSBU and Brunel\, will be on display at the poster presentation during lunch and at a drinks reception at the end of the day.We are also very pleased to host external speakers Fabiano Corsetti\, a simulation engineer at the Microsoft Quantum Materials Lab\, and Andrew Goodwin FRS from the University of Oxford\, with a talk on the importance of disorder in materials. \n\n\n\n\n\n\n\nVOTE FOR YOUR TOP 3 POSTERS USING THE QR CODE \n\n\n\n\n\n\n\n\n\n\n\nSchedule:\n\n\n\n\n\n09.30 – 10.00Welcome with tea & coffee10.00 – 10.05Opening remarksStudent presentations10.05 – 10.20Understanding the electronic properties and mechanisms of formation of 1D defects observed in 2D MoS2 Daria Kieczka\, University College London10.20 – 10.35New insights into methane conversion to graphene mesosponge Qi Zhao\, Queen Mary University of London10.35 – 10.50Towards modelling realistic WS2/H2O/SiO2 interfaces Katherine Milton\, University College London10.50 – 11.05Ab Initio study of the onset of Al corrosion Rashid Al-Heidous\, Imperial College London11.05 – 11.30Tea & coffee11.30 – 11.45MDAutoMut: an automated Python library for assessing the effects of mutations on protein dynamics and developing predictive machine learning models Namir Oues\, Brunel University11.45 – 12.00Free energy surfaces and their convergence from sets of asynchronous molecular dynamics simulations subject to multiple biases Antoniu Bjola\, University College London12.00 – 12.15Insights from molecular dynamics and meta dynamics simulations into ligand unbinding kinetics in glycine receptors Guangpeng Xue\, King’s College London12.15 – 12.30Anharmonic phonons with Gaussian processes Keerati Keeratikarn\, Imperial College London12.30 – 13.30Lunch13.30 – 13.45Addressing fermionic complexity: advances in variational Monte Carlo techniques Massimo Bortone\, King’s College London13.45 – 14.00Machine learning optimisation and structural dynamics of hybrid halide perovskites Xia Liang\, Imperial College London14.00 – 14.15Many body physics with quantum computers Araf Haque\, King’s College London14.30 – 15.30Posters & refreshments (upstairs in room 301D/301E)Plenary talks15.30 – 16.05Multiscale materials simulation for engineering a topological qubit stack: Band offsets at the semiconductor/superconductor interface Fabiano Corsetti\, Microsoft16.05 – 16.40Correlated disorder in functional materials Prof Andrew Goodwin\, Oxford University16.40 – 17.00Prize announcement & closing remarks17.00 – 18.00Reception\n\n\n\n\n\n\n\n\n\nInvited speakers:\n\n\n\nCorrelated Disorder in Functional Materials – Andrew Goodwin FRS\, University of OxfordAll materials are disordered at finite temperatures. Sometimes this disorder is random; more frequently it’s not. This talk will explore some key examples where correlated (non-random) disorder is crucial for material function. Such systems pose a number of important and interesting challenges for experiment\, computation\, and theory alike\, and the talk will also cover some of the open questions in the field. \n\n\n\nMultiscale materials simulation for engineering a topological qubit stack: Band offsets at the semiconductor/superconductor interface – Fabiano Corsetti\, Microsoft Quantum Materials LabThe realization of a topological qubit device for quantum computation requires an exceptional level of understanding and control of the underlying material platform. Materials modeling plays a key role in the design of the devices\, with different levels of theory being able to access different properties. In this context\, we discuss the challenge of determining the band offset at the interface between the semiconductor and metal in semiconductor/superconductor heterostructure devices\, an important parameter for controlling the topological phase. We show how first principles calculations can be used to accurately predict the band offset\, and how this parameter then feeds into larger-scale models. \n\n\n\nAbstract booklet:\n\n\n\nTYC-Student-Day-22-May-24-ScheduleDownload URL:https://thomasyoungcentre.org/event/tyc-student-day-2024/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240515T150000 DTEND;TZID=Europe/London:20240515T170000 DTSTAMP:20260410T091246 CREATED:20240311T125620Z LAST-MODIFIED:20240422T151613Z UID:5017-1715785200-1715792400@thomasyoungcentre.org SUMMARY:TYC AI Interest Group Inaugural Seminar - Gábor Csányi\, Cambridge & Chris Barnes\, UCL DESCRIPTION:UCL Roberts Building\, LT 106 \n\n\n\n\n\n\n\n\n\n\nTYC AI Interest Group Inaugural Seminar – Gábor Csányi\, Cambridge & Chris Barnes\, UCL Share on X\n\n\n\n\nA foundation model for materials chemistry – Gábor Csányi\, University of CambridgeA new computational task has been defined and solved over the past 15 years for extended material systems: the analytic fitting of the Born-Oppenheimer potential energy surface as a function of nuclear coordinates. The resulting potentials  (“force fields”) are reactive\, many-body\, with evaluation costs that are currently on the order of 0.1-10 ms/atom/cpu core (or about 1ms on a GPU)\, and reach accuracies of a few meV/atom when trained specifically for a given system using iterative or active learning methods. The latest and most successful architectures leverage many-body symmetric descriptions of local geometry and equivariant message passing networks.  Perhaps the most surprising recent result is the stability of models trained on very diverse training sets across the whole periodic table. I will show the recently published MACE-MP-0 model that was trained on just 150\,000 real and hypothetical inorganic crystals (90% of training set < 70 atoms)\, but is capable of stable molecular dynamics on any system tested so far – this includes crystals\, liquids\, surfaces\, clusters\, molecules\, and combinations of all of these. The performance of such foundation models open the possibility to creating a universally applicable interatomic potential with useful accuracy.  \n\n\n\nExplainable deep learning on 7500 whole genomes elucidates cancer-specific patterns of chromosomal instability – Chris Barnes\, University College LondonChromosomal instability (CIN) refers to an increased rate of chromosomal changes within cells. It is highly prevalent in cancer cells and leads to abnormalities in chromosome number (aneuploidy) and structure. CIN contributes to genetic diversity within a tumour\, which facilitates tumour progression\, drug resistance\, and metastasis. Here\, we present a deep learning method and an exploration of the chromosome copy aberrations (CNAs) resultant from CIN\, across 7\,500 high-depth\, whole genome sequences\, representing 13 cancer types. We found that the types of CNAs can act as a highly specific classifier for primary site. Using an explainable AI approach\, we revealed both established and novel loci that contributed to cancer type\, and focusing on highly significant chromosome loci within cancer types\, we demonstrated prognostic relevance. We outline how the developed methodology can provide several applications for researchers\, including drug target and biomarker discovery\, as well as the identification of cancers of unknown primary site. URL:https://thomasyoungcentre.org/event/tyc-ai-interest-group-inaugural-seminar/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240510T090000 DTEND;TZID=Europe/London:20240510T170000 DTSTAMP:20260410T091246 CREATED:20240130T145247Z LAST-MODIFIED:20240424T143146Z UID:4722-1715331600-1715360400@thomasyoungcentre.org SUMMARY:TYC CCPBioSim MD Analysis Workshop DESCRIPTION:Venue: DMS Watson Building\, G15 Public Cluster (was previously Foster Court) \n\n\n\n\n\n\n\n\n\n\nTYC CCPBioSim MD Analysis Workshop Share on X\n\n\n\n\nMDAnalysis\, in collaboration with the Thomas Young Centre and CCPBioSim\, will deliver a hybrid workshop to introduce the MDAnalysis Python library through hands-on tutorials. In this workshop\, you will learn the basics of MDAnalysis\, including system manipulation and atom selection\, as well as how to perform distance calculations and analyse positions and trajectories. Examples will progress from a beginner to intermediate level. We will showcase built-in analysis functions and walk you through building custom analysis scripts. \n\n\n\nMDAnalysis is a free\, open source Python library for manipulating and analysing data from molecular simulations\, with a focus on molecular dynamics. Written by scientists for scientists\, it is used for cutting edge research around the world and supports file formats from most programs (GROMACS\, Amber\, LAMMPS\, etc.). MDAnalysis allows you to write powerful and transferable analysis scripts. \n\n\n\nThis workshop is suitable for researchers in the broad area of computational (bio)chemistry\, materials science and chemical engineering. It is designed for those who are beginners to MDAnalysis\, but already have previous knowledge of Python and working with shell and notebook environments. While we will not be demonstrating how to install MDAnalysis during the workshop\, we will provide instructions/resources and are able to assist beforehand to help you set up an environment on your local machine. \n\n\n\nVenue \n\n\n\nThe workshop will be held in a hybrid format. The in-person portion of the workshop will be hosted in the DMS Watson Building\, G15 Public Cluster (was previously Foster Court) at University College London. \n\n\n\nRegistration \n\n\n\nThe workshop will be delivered to a small group to allow interactive discussions\, questions\, and participant engagement. Registration is £10; lunch will be provided but travel and accommodation are not covered. \n\n\n\nRegistration deadline: 9 April\, 2024 \n\n\n\nhttps://www.mdanalysis.org/ \n\n\n\n\nRegister here URL:https://thomasyoungcentre.org/event/tyc-md-analysis-workshop/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240425T140000 DTEND;TZID=Europe/London:20240425T180000 DTSTAMP:20260410T091246 CREATED:20240219T173739Z LAST-MODIFIED:20240304T113154Z UID:4870-1714053600-1714068000@thomasyoungcentre.org SUMMARY:TYC Recently Appointed Academic Talks: Chiara Gattinoni\, Wojciek Kopec and Frank Schindler DESCRIPTION:Venue: iQ East Court (Scape): 0.14\, Queen Mary University of London \n\n\n\n\n\n\n\n\n\n\n\n\nTYC Recently Appointed Academic Talks: Chiara Gattinoni\, Wojciek Kopec and Frank Schindler Share on X\n\n\n\n\nChiara Gattinoni – King’s College LondonElectrostatic effects in nanoscale ferroelectricsThe behavior of nanoscale forms of matter\, such as thin films or nanocrystal\, is strongly influenced by the structure and behavior of their surfaces and interfaces. In nanoscale ferroelectrics\, a surface charge arises as a consequence of the ferroelectric polarization itself\, and this surface charge leads to an electrostatic instability – the so-called “polar catastrophe” – if it is not compensated. Here we show how the properties of ferroelectric materials at the nanoscale are linked to the compensation mechanism that takes place at their surface. We also demonstrate how the structural and electronic properties of PbTiO3\, BiFeO3 and KTaO3 lead to a different compensation mechanism in each case\, and we discuss how to harness the properties of these nanoscale materials for applications in microelectronics and catalysis. \n\n\n\nWojciek Kopec – Queen Mary University of LondonUnderstanding ion transport in potassium channels with in silico electrophysiology simulationsPotassium channels are a class of ion channels that play critical roles in many biological functions\, such as formation of the membrane potential and mediating electrical signals in excitable cells (e.g. neurons) [1]. Structural and functional studies revealed the main features of these channels\, including rapid and selective K+ ion permeation through a narrow selectivity filter (SF) [2]\, channel opening and closure at the “helix bundle crossing” (activation gate) [3]\, and distinct gating processes at the selectivity filter [4]. Despite such insights\, the molecular mechanisms of permeation\, selectivity and gating phenomena remain largely unknown\, and are further obscured by the differences between the numerous members of the potassium channel family. \n\n\n\nNowadays\, long Molecular Dynamics (MD) simulations allow studying ion channels under applied voltage\, enabling a direct comparison with experimentally measured single-channel currents in electrophysiological recordings\, thus coining the name ‘in silico electrophysiology’ [5]. I will present such simulations of several potassium channels\, all sharing nearly identical SFs. Our simulations reveal that potassium selectivity is directly linked to the level of ion desolvation during permeation [6]. Strict K+selectivity is observed only upon complete desolvation that simultaneously enables high conduction rates through the channel via strong repulsion of ‘naked’ K+ ions. This addressed the long-standing and intriguing question of how potassium channels manage to permeate potassium efficiently yet selectively against slightly smaller sodium. Furthermore\, we have recently confirmed the full desolvation of the K+ ions by a combination of solid-state NMR and MD simulations [7\,8]. \n\n\n\nFinally\, our simulations revealed that the SF regulates the magnitude of ion flow through the channel\, thus gating it on the molecular level. We identified an allosteric coupling that leads to subtle variations in the SF width\, affecting the free energy barrier for ion permeation sufficiently to switch it from a closed to open state [9\,10]. \n\n\n\n[1] Hille\, Ion channels of excitable membranes\, Sinauer 2001.[2] Zhou et al.\, Chemistry of ion coordination and hydration revealed by a K+ channel-Fab complex at 2.0 Å resolution\, Nature 2001.[3] Long et al.\, Atomic structure of a voltage-dependent K+ channel in a lipid membrane-like environment\, Nature 2007.[4] Cuello et al.\, Structural mechanism of C-type inactivation in K+ channels\, Nature 2010.[5] Kutzner et al.\, Insights into the function of ion channels by computational electrophysiology simulations\, BBA – Biomembranes 2016.[6] Kopec et al.\, Direct knock-on of desolvated ions govers strict ion selectivity in K+ channels\, Nat. Chem. 2018.[7] Öster et al.\, The conduction pathway of potassium channels is water free under physiological conditions\, Sci. Adv. 2019.[8] Öster et al.\, Direct Detection of Bound Ammonium Ions in the Selectivity Filter of Ion Channels by Solid-State NMR\, J. Am. Chem. Soc. 2022.[9] Kopec et al.\, Molecular mechanism of a potassium channel gating through activation gate-selectivity filter coupling\, Nat. Comm. 2019.[10] Kopec et al.\, Interactions between selectivity filter and pore helix control filter gating in the MthK channel\, J. Gen. Physiol. 2023. \n\n\n\nFrank Schindler – Imperial College LondonCrystalline topological matterFrank will give a pedagogical introduction to some conceptual aspects of quantum materials\, which a focus on the topological classification of electronic band insulators. URL:https://thomasyoungcentre.org/event/tyc-recently-appointed-academic-talks-chiara-gattinoni-wojciek-kopec-and-frank-schindler/ CATEGORIES:Main event ORGANIZER;CN="Martijn Zwijnenburg":MAILTO:m.zwijnenburg@ucl.ac.uk END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240411T100000 DTEND;TZID=Europe/London:20240412T160000 DTSTAMP:20260410T091246 CREATED:20240111T105121Z LAST-MODIFIED:20240408T105228Z UID:4628-1712829600-1712937600@thomasyoungcentre.org SUMMARY:Frontiers in Thermal and Electronic Transport in Materials: A Tribute to Nicola Bonini DESCRIPTION:The Great Hall\, King’s College London\, Strand \n\n\n\n\n\n\n\n\n\n\nFrontiers in Thermal and Electronic Transport in Materials: A Tribute to Nicola Bonini Share on X\n\n\n\n\nIn recent years\, it has become possible to describe charge and heat transport processes in real materials from first principles without employing any empirical parameters. This dramatic development has created numerous opportunities for control and manipulation of electronic and thermal transport phenomena\, potentially enabling the design of new materials for information and communication technologies\, as well as renewable energy. However\, there are still many outstanding challenges in the development of accurate models of electronic and heat transport processes in various classes of materials. \n\n\n\nTransport properties are determined by interactions between electrons and phonons (electron-phonon\, electron-electron and phonon-phonon interactions)\, as well as interactions of electrons and phonons with various types of disorder (point defects\, dislocations\, interfaces). The accurate description of these interactions in real materials is very challenging\, especially when they are strong and competing. These interactions can lead to many interesting transport regimes outside of the conventional Boltzmann picture\, even in crystalline materials. In particular\, low-dimensional materials exhibit a wide range of transport regimes (e.g. localisation\, hopping\, hydrodynamics)\, which we are just beginning to understand from first principles. Transport mechanisms in amorphous materials\, soft and biological matter\, and liquids and their interfaces are even more challenging to understand and manipulate. \n\n\n\nThis workshop will highlight recent significant developments in the first-principles methods\, algorithms and computer codes that address the challenges in modelling charge and heat transport processes in realistic materials and the underlying interactions. We will also discuss the applications of these methods to materials of current interest\, including layered and two-dimensional materials\, materials for photovoltaic and thermoelectric energy conversion\, and superconducting materials. The workshop will also showcase recent progress on the experimental characterisation of those materials. \n\n\n\nThis workshop will be dedicated to the memory of Dr. Nicola Bonini\, who passed away in October 2022. Nicola was a Reader in the Department of Physics at King’s College London where\, since 2011\, he taught physics and led research that made a significant impact on the field of first-principles modelling of electronic and thermal transport and its application to two-dimensional and thermoelectric materials. The invited talks will be given by the leaders in these fields\, including Nicola’s collaborators and colleagues\, and will celebrate his research and achievements. \n\n\n\nDay 1 (April 11th\, 2024) \n\n\n\n09:30-10:00 Tea/coffee \n\n\n\n10:00-10:10: Welcome \n\n\n\nSession 1 (Chair Arash Mostofi) \n\n\n\n10:10-10:15: Arash Mostofi\, Chair’s remarks \n\n\n\n10:15-10:45: Nicola Marzari\, “Nicola Bonini’s early work on transport and low-dimensional materials” \n\n\n\n10:45-11:15: Stefano Baroni\, “Heat transport in ill-condensed matter” \n\n\n\n11:15-11:45 Giorgia Fugallo\, “Emergent transport phenomena in 2D materials“ \n\n\n\n11:45-12:15 Antonio Lombardo\, “Electronic transport in semiconductor-insulator structures obtained by oxidation of van-der-Waals semiconductors” \n\n\n\n12:15-13:45 Lunch \n\n\n\nSession 2 (Lev Kantorovich) \n\n\n\n13:45-13:50: Lev Kantorovich\, Chair’s remarks \n\n\n\n13:50-14:20 Francesco Macheda\, “The significance of screening effects in the electron-phonon coupling of doped semiconductors” \n\n\n\n14:20-14:50 Christian Storm\, “Rewriting the structural systematics of the lanthanide elements” \n\n\n\n14:50-15:20 Jennifer Coulter\, “Phoebe: a framework for high-performance predictions of electron and phonon transport” \n\n\n\n15:20-16:00 Tea/Coffee \n\n\n\nSession 3: Personal reflections (Chair Carla Molteni) \n\n\n\n16:00-17:30 \n\n\n\nEvening reception \n\n\n\n17:30 Reception with canapes \n\n\n\nDay 2 (April 12th\, 2024) \n\n\n\n09:30-10:00 Tea/coffee \n\n\n\nSession 4 (Chair Bartomeu Monserrat) \n\n\n\n10:00-10:05: Bartomeu Monserrat\, Chair’s remarks \n\n\n\n10:05-10:35 Cheol-Hwan Park\, “ Phonon-assisted nonlinear Hall effect” \n\n\n\n10:35-11:05 Haixue Yan\, “Dielectric behaviour of high entropy ferroelectrics” \n\n\n\n11:05-11:35 Sivan Refaely-Abramson\, “First-principles evolution of light-matter interactions in space and time” \n\n\n\n11:35-12:05 Michele Simoncelli\, “Unified formulations of transport in solids: from quantum wave-particle duality to continuum crossovers” \n\n\n\n12:05-13:35 Lunch \n\n\n\nSession 5 (Chair Ivana Savic) \n\n\n\n13:35-13:40: Ivana Savic\, Chair’s remarks \n\n\n\n13:40-14:10 Samuel Ponce\, “Electron and phonon self-energies from first-principles: a delicate balance” \n\n\n\n14:10-14:40 Myrta Gruening\, “First principles approaches for excited state simulations: progress and challenges” \n\n\n\n14:40-15:10 Francesco Mauri\, “Bending rigidity\, sound propagation and ripples in flat graphene” \n\n\n\n15:10-15:30 Closing remarks \n\n\n\n\n\n\n\n\n\n\n\nWe gratefully acknowledge funding from the Psi-k and CCP9 networks\, MARVEL and THEOS \n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\nScientific committee: \n\n\n\nProf. Feliciano Giustino\, University of Texas\, Austin\, USADr Bartomeu Monserrat\, University of Cambridge\, UK Dr Ivana Savic\, King’s College London\, UKDr Cedric Weber\, Quantum Brilliance\, Australia \n\n\n\nLocal organising committee: \n\n\n\nProf. Joe Bhaseen\, King’s College LondonMs. Carmen Bohne\, King’s College LondonDr. George Booth\, King’s College LondonProf. Carla Molteni\, King’s College LondonProf. Arash Mostofi\, Imperial College LondonMs. Lydia Sandiford\, King’s College LondonMs. Karen Stoneham\, University College LondonMs. Anna Tarasenko\, King’s College London URL:https://thomasyoungcentre.org/event/frontiers-in-thermal-and-electronic-transport-in-materials-a-tribute-to-nicola-bonini/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240321T133000 DTEND;TZID=Europe/London:20240321T150000 DTSTAMP:20260410T091246 CREATED:20240208T170401Z LAST-MODIFIED:20240311T135218Z UID:4813-1711027800-1711033200@thomasyoungcentre.org SUMMARY:TYC Seminar: Machine-learning-accelerated photodynamics simulations in complex environments towards new materials and medicines - Steven Lopez\, Northeastern University  DESCRIPTION:Venue: Theoretical\, Computational and Data-driven Chemistry (TCDC) B10\, Molecular Sciences & Research Hub (MSRH) \n\n\n\nhttps://www.imperial.ac.uk/visit/campuses/white-city/ \n\n\n\n\n\n\n\n\n\n\nTYC Seminar: Machine-learning-accelerated photodynamics simulations in complex environments towards new materials and medicines – Steven Lopez  Share on X\n\n\n\n\nSteven Lopez\, Department of Chemistry & Chemical Biology\, Northeastern University – Machine-learning-accelerated photodynamics simulations in complex environments towards new materials and medicines \n\n\n\nPhotochemical reactions are increasingly important for constructing value-added\, strained organic architectures. Direct excitation and photoredox reactions typically require mild conditions to access therapeutic gases (e.g.\, carbon monoxide) and new synthetic methodologies. A priori design of photochemical reactions is challenging because degenerate excited states often result in competing reaction mechanisms to undesired products. Further\, a lack of experimental techniques that provide atomistic structural information on ultrafast timescales (10–15 – 10–12 s) has limited general rules about these reactions.  Computations\, however\, provide a path forward. I will discuss how my group has leveraged multiconfigurational complete active space self consistent field (CASSCF) calculations\, non-adiabatic molecular dynamics\, and machine learning (ML) techniques to understand reaction mechanisms and enumerate new reaction pathways. I will introduce our new open-access machine learning tool\, Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics (PyRAI2MD)\, which enables 100\,000-fold longer simulations than current NAMD simulations with multiconfigurational quantum chemical methods. I will describe how PyRAI2MD has enabled the first ML-NAMD simulations with QM/QM (CAS/HF) training data. The presentation will explain the origins of the reactivities and selectivities of photochemical pericyclic reactions and CO-evolving reactions in aqueous environments. \n\n\n\nHanbo Yang (PhD student of J. Frost)\, Imperial College London – Nonadiabatic dynamics in the Y6:Rubrene upconverting systemAuthors: Hanbo Yang\, Pranay Venkatesh\, Alex Gillett\, Jenny Nelson\, Jarvist Moore Frost.Abstract: One route to increase the power conversion efficiency of photovoltaic cells (solar power) is to manipulate the black-body spectrum of the sunlight before it enters the cell. Upconversion involves taking multiple lower energy photons and converting them into single higher energy photons. This can then be used with a large bandgap solar cell (such as a homopolymer organic solar cell\, or highly stable and earth abundant oxide and chalcogenide semiconductors) to make a device that increases the overall power conversion efficiency.  \n\n\n\nIn December 2021\, Izawa and Hiramoto [1] proposed a solid-state bilayer architecture with solution deposited a non fullerene acceptor molecule from organic solar cells and evaporated rubrene. This has the highest upconversion efficiency of any solid-state upconverter architecture\, but the working mechanism & explanation for this improvement has not been directly proved.  \n\n\n\nIn this work we have been combining computational photochemistry and nonadiabatic dynamic modelling methods\, along with spectroscopy\, to understand the physical-chemistry of the studied bilayer device.  \n\n\n\nSHORT Programme – 21th March 2024 \n\n\n\n\n13:30 – 13:45        Early Career Talk (15 min incl. questions) – Hanbo Yang\, Imperial College London – Nonadiabatic dynamics in the Y6:Rubrene upconverting system\n\n\n\n13:45 – 14:30        Main speaker talk (45 min incl. questions) – Steven Lopez\, Northeastern University (US) – Machine-learning-accelerated photodynamics simulations in complex environments towards new materials and medicines\n\n\n\n14:30 – 15:00        Coffee and networking URL:https://thomasyoungcentre.org/event/tyc-seminar-machine-learning-accelerated-photodynamics-simulations-in-complex-environments-towards-new-materials-and-medicines-steven-lopez-northeastern-university/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240313T160000 DTEND;TZID=Europe/London:20240313T170000 DTSTAMP:20260410T091246 CREATED:20240205T102440Z LAST-MODIFIED:20240220T140448Z UID:4793-1710345600-1710349200@thomasyoungcentre.org SUMMARY:TYC Seminar: Understanding extended defects in energy materials through first-principles calculations and electron microscopy – Keith McKenna\, York  DESCRIPTION:B03 Ricardo LT in Drayton House \n\n\n\n\n\n\n\n\n\n\nTYC Seminar: Modelling grain boundaries and interfaces – Keith McKenna\, York  Share on X\n\n\n\n\nSemiconducting materials find diverse applications in areas such as microelectronics\, lighting and renewable energy. For energy applications such as photoelectrochemical cells\, photovoltaics and themoelectrics significant effort is now focused on the discovery and optimisation of semiconductors to improve performance and materials sustainability. In practice such materials are often polycrystalline with extended defects such as grain boundaries and dislocations playing a decisive role in their properties. For example\, grain boundaries in solar absorbers often cause enhanced non-radiative electron-hole recombination reducing the performance of photovoltaic devices. While the role of extended defects on mechanical properties is relatively well understood their impact on electronic and optical properties is far less clear and challenging to probe experimentally. \n\n\n\nIn this talk\, I will present some of our recent work on modelling the structure and properties of extended defects using first principles methods. These investigations are often performed alongside complementary electron microscopy studies\, which as we highlight in a recent review paper is an extremely powerful combination [1]. Examples will include titanium dioxide [2-5]\, formamidinium lead iodide [6\,7]\, antimony selenide [8-10]\, bournonite and enargite [11]. \n\n\n\nReferences \n\n\n\n[1] J. Quirk et al\, Appl. Phys. Rev. 11\, 011308 (2024)[2] J. Quirk et al\, Adv. Theory Simul. 2\, 1900157 (2019)[3] J. Quirk et al\, Nano Lett. 21\, 9217 (2021)[4] G. Schusteritsch et al\, Nano Lett. 21\, 2745 (2021)[5] J. Debgupta et al\, J. Phys. Chem. C 127\, 660 (2023)[6] K. P. McKenna\, ACS Energy Letters 3\, 2663 (2018)[7] M. U. Rothmann et al\, Adv. Mater. Interfaces 2300249 (2023)[8] R. E. Williams et al\, ACS Appl. Mater. & Inter. 12\, 21730 (2020)[9] K. P. McKenna\, Adv. Electron. Mater. 7\, 2000908 (2021)[10] R. A. Lomas-Zapata et al\, Phys. Rev. X Energy (in press)[11] O. M. Rigby et al\, J. Appl. Phys. 132\, 185001 (2022) URL:https://thomasyoungcentre.org/event/tyc-seminar-understanding-extended-defects-in-energy-materials-through-first-principles-calculations-and-electron-microscopy-keith-mckenna-york/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240307T140000 DTEND;TZID=Europe/London:20240307T160000 DTSTAMP:20260410T091246 CREATED:20240131T132501Z LAST-MODIFIED:20240222T154443Z UID:4725-1709820000-1709827200@thomasyoungcentre.org SUMMARY:TYC Soiree: Bilge Yildiz (MIT) & Kenneth Harris (UCL) DESCRIPTION:Venue: XLG1 Christopher Ingold Building\, Gordon Street \n\n\n\nIn this soiree Prof Bilge Yildiz from MIT will explain how protonic electrochemical synapses can be used for energy-efficient brain-inspired computing and Prof Kenneth Harris will explain how he is using neuropixel probes to study how brain operates and challenges for neuromorphic electronics. \n\n\n\n\n\n\n\n\n\n\nTYC Soiree: Bilge Yildiz (MIT) & Kenneth Harris (UCL) Share on X\n\n\n\n\nProtonic Electrochemical Synapses for Energy-Efficient Brain-Inspired Computing – Bilge Yildiz\, Massachusetts Institute of Technology \n\n\n\nIn this talk\, I will share our work on the ionic electrochemical synapses\, whose electronic conductivity we control deterministically by electrochemical insertion/extraction of dopant ions into/out of the channel layer. This work is motivated by the need to enable significant reductions in the energy consumption of computing\, and is inspired by the ionic processes in the brain. Proton as the working ion in our research presents with very low energy consumption\, on par with biological synapses in the brain. Our modeling results indicate the desirable material properties\, such as ion conductivity and interface charge transfer kinetics\, that we must achieve for fast (ns)\, low energy (< fJ) and low voltage (<1V) performance of these devices. Importantly\, the conductance change in these electrochemical devices depends non-linearly on the gate voltage\, due to field-enhanced ion migration in the electrolyte\, and charge transfer kinetics at the electrolyte-channel interface. We are leveraging these intrinsic nonlinearities to emulate bio-realistic learning rules deduced from neuroscience studies\, such as spike timing dependence of plasticity and Hebbian learning rules. Our findings indicate that protonic electrochemical synapses can serve as energy-efficient and reliable building blocks for brain-inspired computing hardware. \n\n\n\nProbing and emulating neuron activity with electronic devices – Kenneth Harris\, UCL URL:https://thomasyoungcentre.org/event/tyc-soiree-bilge-yildiz-mit-tbc/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240306T113000 DTEND;TZID=Europe/London:20240306T125000 DTSTAMP:20260410T091246 CREATED:20231214T173050Z LAST-MODIFIED:20231214T173052Z UID:4562-1709724600-1709729400@thomasyoungcentre.org SUMMARY:TYC Early Career Researchers' Forum- Your career in molecular modelling - options for the future DESCRIPTION:Venue: UCL Physics E7 \n\n\n\n\n\n \n\n\n\n\n\n\n\n\n\n\nTYC Early Career Researchers' Forum- Your career in molecular modelling – options for the future Share on X\n\n\n\n\nThe TYC Early Career Researchers’ Forum is run by Postdocs and PhD students\, for each other. It is an opportunity to seek helpful suggestions on current research and to discuss hurdles and share experience and expertise\, regardless of thematic area. \n\n\n\nTake advantage of the forum to broaden your knowledge\, improve the quality of your research\, hone your presentation and networking skills and create new collaborations. URL:https://thomasyoungcentre.org/event/tyc-early-career-researchers-forum-your-career-in-molecular-modelling-options-for-the-future/ CATEGORIES:Main event ORGANIZER;CN="Teofilo Cobos Friere":MAILTO:teofilo.freire.19@ucl.ac.uk END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240207T113000 DTEND;TZID=Europe/London:20240207T125000 DTSTAMP:20260410T091246 CREATED:20231214T172900Z LAST-MODIFIED:20231214T172917Z UID:4559-1707305400-1707310200@thomasyoungcentre.org SUMMARY:TYC Early Career Researchers' Forum - Why should I present my research? The many benefits of sharing your work\, and supporting your peers in sharing theirs  DESCRIPTION:Venue: UCL Physics E7 \n\n\n\n\n\n \n\n\n\n\n\n\n\n\n\n\nTYC Early Career Researchers' Forum – Why should I present my research? The many benefits of sharing your work\, and supporting your peers in sharing theirs  Share on X\n\n\n\n\nThe TYC Early Career Researchers’ Forum is run by Postdocs and PhD students\, for each other. It is an opportunity to seek helpful suggestions on current research and to discuss hurdles and share experience and expertise\, regardless of thematic area. \n\n\n\nTake advantage of the forum to broaden your knowledge\, improve the quality of your research\, hone your presentation and networking skills and create new collaborations. URL:https://thomasyoungcentre.org/event/tyc-early-career-researchers-forum-why-should-i-present-my-research-the-many-benefits-of-sharing-your-work-and-supporting-your-peers-in-sharing-theirs/ CATEGORIES:Main event ORGANIZER;CN="Teofilo Cobos Friere":MAILTO:teofilo.freire.19@ucl.ac.uk END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240118T160000 DTEND;TZID=Europe/London:20240118T180000 DTSTAMP:20260410T091246 CREATED:20230921T153217Z LAST-MODIFIED:20240108T161809Z UID:4399-1705593600-1705600800@thomasyoungcentre.org SUMMARY:TYC Soiree: Many-Body Theory Calculations on Materials - Marina Filip & Linn Leppert DESCRIPTION:Venue: LG11\, Bentham House\, \n\n\n\n\n\n \n\n\n\n\n\n\n\n\n\n\nTYC Soiree: Many-Body Theory Calculations on Materials – Marina Filip & Linn Leppert Share on X\n\n\n\n\nMarina Filip – University of OxfordExcitons in Heterogeneous Semiconductors from First Principles Computational Modeling: Impact of Ionic Vibrations\, Temperature\, Crystal Structure and Chemical CompositionUnderstanding the physics of how excitons form\, delocalize and dissociate is of key importance tothe functionality of a wide range of applications\, such as photovoltaics\, lighting and lasing.Development of new computational modeling techniques based on density functional theory (DFT)and many body perturbation theory capable to describe interactions between excitons and otherquasiparticles constitutes a frontier first principles computational modeling of materials. TheGW+Bethe-Salpeter Equation (BSE) approach [1\,2] is the state-of-the-art approach to computeoptical excitation energies in semiconductors and insulators and provides the foundation of newmethods aimed at describing complex excited state phenomena.In the first part of my talk\, I will present a new methodological development that generalizes theBSE to include the impact of ionic vibrations on the dielectric screening of excitons [3\,4]\, and showhow this allows us to compute temperature dependent exciton binding energies\, as well the rate ofdissociation of excitons upon scattering with phonons.In the second part of my talk (as time allows)\, I will present a recent study of exciton delocalizationin several heterogeneous semiconductors belonging to the broader family of halide perovskites. Iwill discuss our recent analysis of optical excitations in quasi-2D organic-inorganic halideperovskites [5-8]\, and show how subtle structural features can significantly impact thedelocalization of excitons in these systems. \n\n\n\n\nHybertsen & Louie\, Phys. Rev. B 34\, 5390 (1986).\n\n\n\nRohlfing & Louie\, Phys. Rev. Lett. 81\, 2312 (1998).\n\n\n\nFilip\, Haber & Neaton\, Phys. Rev. Lett. 127\, 67401 (2021).\n\n\n\nAlvertis\, Haber\, Li\, Coveney\, Louie\, Filip & Neaton\, submitted (2023)\, arXiv:2312.03841.\n\n\n\nCoveney\, Haber\, Alvertis\, Neaton & Louie\, submitted (2023).\n\n\n\nFilip\, Qiu\, Del Ben & Neaton\, Nano Lett. 22 (12)\, 4870-4878 (2022).\n\n\n\nMcArthur\, Filip & Qiu\, Nano Lett. 23 (9)\, 3796-3802 (2023).\n\n\n\nChen & Filip\, J. Phys. Chem. Lett. 14\, 47\, 10634-10641 (2023).\n\n\n\n\n \n\n\n\nLinn Leppert – University of TwenteA first-principles perovskites potpourri: Electronic and excited-state structure of double\, layered\, extended and non-perovskitesPerovskite solar cells in which methylammonium lead iodide is used as a solar absorber material\, have reached maturity in the last years owing to a concerted effort to optimize material synthesis\, stability\, and device performance. However\, the halide perovskite family features thousands of other stable members with highly tunable optoelectronic properties. In this presentation\, I will provide an overview of our current understanding of the electronic and excited-state structure of several classes of perovskites – double\, layered\, extended – as well as some perovskite-like structures (thrown in for good measure). We use Green’s function-based many-body perturbation theory in the GW and Bethe-Salpeter Equation approach to calculate accurate bandstructures [1\, 2]\, optical absorption spectra and excitonic properties from first principles. Our calculations allow us to map the complex landscape of electronic properties and excitons\, understand the impact of chemical heterogeneity [3 – 6]\, dimensionality [5 -7] and temperature effects [8]\, and provide chemically intuitive rules for when to trust canonical models for excitons in these materials. \n\n\n\n[1] L. Leppert\, T. Rangel\, J. Neaton\, Phys. Rev. Materials 2019\, 3\, 103803.[2] T. Lebeda\, T. Aschebrock\, J.Sun\, L. Leppert\, S. Kümmel\, Phys. Rev. Materials 2023\, 7\, 093803.[3] A. Slavney\, B. Connor\, L. Leppert\, H. Karunadasa\, Chem. Sci. 2019\, 10\, 11041.[4] R.-I. Biega\, M. Filip\, L. Leppert\, J. B. Neaton\, J. Phys. Chem. Lett. 2021\, 12\, 2057.[5] R.-I. Biega\, Y. Chen\, M. R. Filip\, L. Leppert\, Nano Lett. 2023\, 23\, 8155.[6] H. J. Jöbsis\, K. Fykouras\, J. Reinders\, J. van Katwijk\, J. Dorresteijn\, T. Arens\, I. Vollmer\, L. Muscarella\, L. Leppert\, E. M. Hutter\, Advanced Functional Materials 2023\, 2306106.[7] B. A. Connor\, L. Leppert\, M. D. Smith\, J. B. Neaton\, H. I. Karunadasa\, J. Am. Chem. Soc. 2018\, 140\, 5235.[8] S. Krach\, N. Forera-Correa\, R.-I. Biega\, S. E. Reyes-Lillo\, L. Leppert\, J. Phys. Condens. Matter 2023\, 35\, 174001.[9] B. A. Connor\, A. C. Su\, A. H. Slavney\, L. Leppert\, H. Karunadasa\, Chem. Sci. 2023\, accepted manuscript.[10] R.-I. Biega\, M. Bokdam\, K. Herrmann\, J. Mohanraj\, D. Skyrbek\, M. Thelakkat\, M. Retsch\, L. Leppert\, J. Phys. Chem. C 2023\, 127\, 9183. \n\n\n\nMarina R. Filip\, University of OxfordExcitons in Heterogeneous Semiconductors from First Principles Computational Modeling:Impact of Ionic Vibrations\, Temperature\, Crystal Structure and Chemical CompositionUnderstanding the physics of how excitons form\, delocalize and dissociate is of key importance tothe functionality of a wide range of applications\, such as photovoltaics\, lighting and lasing.Development of new computational modeling techniques based on density functional theory (DFT)and many body perturbation theory capable to describe interactions between excitons and otherquasiparticles constitutes a frontier first principles computational modeling of materials. TheGW+Bethe-Salpeter Equation (BSE) approach [1\,2] is the state-of-the-art approach to computeoptical excitation energies in semiconductors and insulators and provides the foundation of newmethods aimed at describing complex excited state phenomena.In the first part of my talk\, I will present a new methodological development that generalizes theBSE to include the impact of ionic vibrations on the dielectric screening of excitons [3\,4]\, and showhow this allows us to compute temperature dependent exciton binding energies\, as well the rate ofdissociation of excitons upon scattering with phonons.In the second part of my talk (as time allows)\, I will present a recent study of exciton delocalizationin several heterogeneous semiconductors belonging to the broader family of halide perovskites. Iwill discuss our recent analysis of optical excitations in quasi-2D organic-inorganic halideperovskites [5-8]\, and show how subtle structural features can significantly impact thedelocalization of excitons in these systems. \n\n\n\n\nHybertsen & Louie\, Phys. Rev. B 34\, 5390 (1986).\n\n\n\nRohlfing & Louie\, Phys. Rev. Lett. 81\, 2312 (1998).\n\n\n\nFilip\, Haber & Neaton\, Phys. Rev. Lett. 127\, 67401 (2021).\n\n\n\nAlvertis\, Haber\, Li\, Coveney\, Louie\, Filip & Neaton\, submitted (2023)\, arXiv:2312.03841.\n\n\n\nCoveney\, Haber\, Alvertis\, Neaton & Louie\, submitted (2023).\n\n\n\nFilip\, Qiu\, Del Ben & Neaton\, Nano Lett. 22 (12)\, 4870-4878 (2022).\n\n\n\nMcArthur\, Filip & Qiu\, Nano Lett. 23 (9)\, 3796-3802 (2023).\n\n\n\nChen & Filip\, J. Phys. Chem. Lett. 14\, 47\, 10634-10641 (2023). URL:https://thomasyoungcentre.org/event/tyc-soiree-many-body-theory-calculations-on-materials-marina-filip-linn-lepert/ CATEGORIES:Main event ORGANIZER;CN="Martijn Zwijnenburg":MAILTO:m.zwijnenburg@ucl.ac.uk END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240110T140000 DTEND;TZID=Europe/London:20240110T180000 DTSTAMP:20260410T091246 CREATED:20231214T171910Z LAST-MODIFIED:20231221T181121Z UID:4557-1704895200-1704909600@thomasyoungcentre.org SUMMARY:TYC Recently Appointed Academic Talks  DESCRIPTION:King’s Council Room\, King’s College London \n\n\n\n\n\n\n\n\n\n\n\n\nTYC Recently Appointed Academic Talks  Share on X\n\n\n\n\nSchedule \n\n\n\n14:00 Arrival: Tea\, coffee\, and sweet treats14:15 Jan Tomczak\, King’s College London: Simulating electronic structure and transport properties for correlated materials14:45 James Ewen\, Imperial College London: From silicon to silicone alternatives: towards virtual screening of hair care ingredients15:15 Break: Tea\, coffee and biscuits15:45 Ivana Savic\, King’s College London: Heat transport in strongly anharmonic materials from first principles using the Green-Kubo approach16:15 Venkat Kapil\, University College London: Machine Learning for full quantum first-principles simulations16:45 Drinks reception \n\n\n\nJan M. Tomczak – King’s College London: Simulating electronic structure and transport properties for correlated materialsOwing to strong Coulomb interactions\, electrons in correlated materials are in a collective state that is extremely sensitive to external perturbations\, resulting in rich phase-diagrams and a propensity for large response functions. This high sensitivity is a harbinger for many technological applications\, such as optoelectronic switches\, sensors\, memory storage\, and thermoelectrics. In this talk I will first highlight our efforts toward a fundamental understanding of correlated materials\, with a particular emphasis on ultra-thin oxide films [1-3]\, that could become elements in future oxide-electronics devices. \n\n\n\nElectronic correlations naturally lead to excitations with finite lifetimes. In a second part\, I will discuss lifetime-effects in transport properties of narrow-gap semiconductors. Our methodology [3\,4] and package [5] (https://github.com/LinReTraCe) is as efficient as popular codes based on Boltzmann theory in the relaxation time approximation\, but captures important corrections when lifetimes are finite. \n\n\n\nReferences:[1] M. Pickem\, J. Kaufmann\, K. Held\, JMT. Phys. Rev. B 104\, 024307 (2021)[2] M. Pickem\, J. M. Tomczak\, K. Held. Phys. Rev. Research 4\, 033253 (2022)[3] M. Pickem\, E. Maggio\, JMT. Communications Physics 4\, 226 (2021)[4] M. Pickem\, E. Maggio\, JMT. Phys. Rev. B 105\, 085139 (2022)[5] M. Pickem\, E. Maggio\, JMT. SciPost Phys. Codebases 16 (2023) \n\n\n\nJames P. Ewen – Imperial College London: From silicon to silicone alternatives: towards virtual screening of hair care ingredientsShampoos and conditioners form part of many people’s daily routine. These complex formulated products aim to cleanse and repair the hair surface to maintain a satisfactory look and feel. Huge volumes of these products are sold every year and the global hair care market is valued at close to $100B. There is currently a industry-wide drive to improve the environmental credentials (e.g. biodegradability\, biocompatibility\, and sustainability) of hair care products\, without compromising their performance. Molecular simulations are seen as an important tool with which to reduce the cost and increase the speed of R&D towards more eco-friendly products compared to laboratory-based methods and panel testing. In this talk\, I will present a coarse-grained molecular dynamics framework to study adsorption\, wettability [1]\, and friction [2] of hair care ingredients on biomimetic hair surfaces. I will present results for simple surfactants [3]\, polymers\, and polymer-surfactant complexes [4]. Ongoing work to generalise the methodology to enable virtual screening of the performance of potential new hair care ingredients and formulations will also be discussed. \n\n\n\nReferences[1] Weiand et al.\, Soft Matter\, 2022\, 18\, 1779 (https://doi.org/10.1039/d1sm01720a)[2] Weiand et al.\, Nanoscale\, 2023\, 15\, 7086 (https://doi.org/10.1039/d2nr05545g)[3] Weiand et al.\, PCCP\, 2023\, 25\, 21916 (https://doi.org/10.1039/D3CP02546B)[4] Weiand et al.\, ChemRxiv\, 2023 (https://doi.org/10.26434/chemrxiv-2023-9c6fz) \n\n\n\nIvana Savic – King’s College London: Heat transport in strongly anharmonic materials from first principles using the Green-Kubo approachOver the last 15 years\, there has been a great progress in the development of theoretical and computational tools to describe lattice thermal conductivity in realistic materials from first principles. Standard approaches are based on the phonon Boltzmann transport equation and a perturbative description of phonon-phonon interactions\, including only third order anharmonicity.  As a result\, they are appropriate only for weakly anharmonic materials. In this talk\, I will present a new method to simulate lattice thermal transport in strongly anharmonic materials\, based on the Green-Kubo formalism and a non-perturbative treatment of phonon-phonon interactions [1]. I will also present the application of this method to understand the lattice thermal conductivity of a well-known thermoelectric material\, GeTe\, near the ferroelectric phase transition. The limitations of the method will also be discussed [2]. \n\n\n\n[1] D. Dangic\, O. Hellman\, S. Fahy\, and I. Savic\, npj Comp. Mater. 7\, 57 (2021)[2] D. Dangic\, S. Fahy\, and I. Savic\, Phys. Rev. B 106\, 134113 (2022)  \n\n\n\nVenkat Kapil – University College London: Machine Learning for full quantum first-principles simulationsComputational chemistry and material science hinges on the precision and efficiency of first-principles simulations. Ideally\, these simulations should incorporate the quantum nature of all electrons and nuclei\, achieving predictive accuracy across areas from protein folding\, drug design\, and catalysis to nanoscale thermodynamics and quantum materials. Traditional “full quantum” simulations are\, however\, computationally prohibitive. This presentation introduces a modern first principles framework that significantly reduces these costs while maintaining high fidelity. Our method leverages physics-based machine learning to estimate the system’s Born-Oppenheimer potential energy surface and other essential electronic quantum effects\, such as polarization and polarisability. Demonstrating its efficacy\, we predict hitherto unfeasible first-principles phase diagrams of nanoscale systems [1] and relative stabilities of molecular crystal polymorphs [2]. \n\n\n\nFurther\, we address the challenge of modelling nuclear motion by mapping quantum dynamics to an effective classical correction akin to effective potentials by Feynman and Hibbs [3]. Our work translates quantum nuclear motion to simple classical molecular dynamics. To showcase our method’s capability\, we predict vibrational spectra of bulk and interfacial aqueous phases\, achieving quantitative agreement with experiments for the first time [4]. Our model offers a path for comprehensive quantum simulations\, combining accuracy with the ease of prevalent classical methods. \n\n\n\nReferencesV. Kapil\, C. Schran\, A. Zen\, J. Chen\, C. Pickard\, and A. Michaelides. Nature 2022\, 609\, 7927V. Kapil\, and E. Engel. Proc. Nat. Acad. Sci. 2022\, 119\, 6F. Musil\, I. Zaporozhets\, F. Noé\, C. Clementi\, and V. Kapil\, J. Chem. Phys. 2022\, 157\, 18V. Kapil\, D. Kovács\, G. Csányi\, and A. Michaelides\, Faraday Discuss.\, 2023 \n\n\n\nBio
: Venkat Kapil’s research develops machine learning-driven methods for finite-temperature first-principles materials modeling. His research aims to understand complex nanoscale systems’ thermodynamics\, transport\, and quantum mechanics. Venkat obtained his undergrad in Theoretical Chemistry from IIT Kanpur in 2015. He received a Ph.D. in Material Science from the Swiss Federal Institute of Technology Lausanne (EPFL) for developing several path-integral simulation methods to significantly reduce the cost of simulating quantum nuclear effects. He also developed and released v2.0 of the i-PI code. Venkat’s postdoctoral research\, hosted in Angelos Michaelides’ research group at the University of Cambridge\, was funded by the Swiss National Science Foundation’s “Mobility Fellowship\,” the “Early Career Oppenheimer Fellowship\,” and the “Sydney Harvey Junior Research Fellowship” by Churchill College. He developed new techniques at the intersection of machine learning and quantum statistical mechanics for full quantum first-principles simulations of materials. In January 2024\, Venkat will join University College London as a Lecturer (Assistant Professor) in the Department of Physics and Astronomy. URL:https://thomasyoungcentre.org/event/tyc-recently-appointed-academic-talks/ CATEGORIES:Main event ORGANIZER;CN="Martijn Zwijnenburg":MAILTO:m.zwijnenburg@ucl.ac.uk END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240110T113000 DTEND;TZID=Europe/London:20240110T125000 DTSTAMP:20260410T091246 CREATED:20231121T121648Z LAST-MODIFIED:20231123T151331Z UID:4513-1704886200-1704891000@thomasyoungcentre.org SUMMARY:TYC Early Career Researchers' Forum - The future of molecular modellers - where we’ve been\, where we are\, where we’re going..  DESCRIPTION:Venue: UCL Physics E7 \n\n\n\n\n\n \n\n\n\n\n\n\n\n\n\n\nTYC Early Career Researchers' Forum – The future of molecular modellers – where we’ve been\, where we are\, where we’re going..  Share on X\n\n\n\n\nThe TYC Early Career Researchers’ Forum is run by Postdocs and PhD students\, for each other. It is an opportunity to seek helpful suggestions on current research and to discuss hurdles and share experience and expertise\, regardless of thematic area. \n\n\n\nTake advantage of the forum to broaden your knowledge\, improve the quality of your research\, hone your presentation and networking skills and create new collaborations. URL:https://thomasyoungcentre.org/event/tyc-early-career-researchers-forum-the-future-of-molecular-modellers-where-weve-been-where-we-are-where-were-going/ CATEGORIES:Main event ORGANIZER;CN="Teofilo Cobos Friere":MAILTO:teofilo.freire.19@ucl.ac.uk END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20231206T113000 DTEND;TZID=Europe/London:20231206T125000 DTSTAMP:20260410T091246 CREATED:20231121T121434Z LAST-MODIFIED:20231123T150113Z UID:4511-1701862200-1701867000@thomasyoungcentre.org SUMMARY:TYC Early Career Researchers' Forum - Highlighting and handling barriers in research  DESCRIPTION:Venue: UCL Physics E7 \n\n\n\n\n\n \n\n\n\n\n\n\n\n\n\n\nTYC Early Career Researchers' Forum – Highlighting and handling barriers in research  Share on X\n\n\n\n\nHighlighting and handling barriers in research \n\n\n\nThe TYC Early Career Researchers’ Forum is run by Postdocs and PhD students\, for each other. It is an opportunity to seek helpful suggestions on current research and to discuss hurdles and share experience and expertise\, regardless of thematic area. \n\n\n\nTake advantage of the forum to broaden your knowledge\, improve the quality of your research\, hone your presentation and networking skills and create new collaborations. URL:https://thomasyoungcentre.org/event/tyc-early-career-researchers-forum-highlighting-and-handling-barriers-in-research/ CATEGORIES:Main event ORGANIZER;CN="Martijn Zwijnenburg":MAILTO:m.zwijnenburg@ucl.ac.uk END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20231116T130000 DTEND;TZID=Europe/London:20231116T160000 DTSTAMP:20260410T091246 CREATED:20230907T105325Z LAST-MODIFIED:20231102T121822Z UID:4344-1700139600-1700150400@thomasyoungcentre.org SUMMARY:TYC Symposium: Data Driven Materials Design DESCRIPTION:Venue: Mary Ward House\, Tavistock Pl\, London WC1H 9SN\, UK \n\n\n\n\n\n\n\n\n\n\nTYC Symposium: Data Driven Materials Design Share on X\n\n\n\n\nAlso accessible via Zoom\, details further down the page. \n\n\n\nForming a four-component compound from the first 103 elements of the periodic table results in more than 1012 combinations. Such a materials space is intractable to high-throughput experiment or first-principles computation. 10 years ago\, the SMACT code was developed to quickly search through this space using simple chemical heuristics. In the decade since then the world of computational materials design has been revolutionised by the adoption of machine learning (ML) techniques. In this event we bring together the original developers of SMACT as well as scientists at the cutting edge of modern materials design. We will discuss a range of topics including\, deep learning for materials design\, high-throughput screening and how working on a research project can open up a career in research software engineering. \n\n\n\n13:00 – 13:10 Welcome \n\n\n\n13:10 – 13:30 Yuqi Song: University of Maine (Virtual)AI for science: Accelerating the discovery of advanced materials using data-driven AI techniquesAbstract: Artificial intelligence and deep learning are revolutionizing all scientific disciplines with their superior capability to learn to detect patterns from large amounts of data and build predictive models from data without relying upon prior theory or understanding. Our research focuses on using these techniques to uncover relationships between structures and properties in materials. By utilizing deep learning algorithms\, we designed several models to predict crystal structures and discover novel 2D materials\, as well as predict material properties. Considering that the number of inorganic materials discovered so far by humanity is only a tiny portion of the almost infinite chemical design space\, our AI-based data-driven computational materials discovery has the potential to transform the conventional trial-and-error approaches in materials discovery. \n\n\n\n13:30 – 13:50 Sterling Barid: The Acceleration Consortium (Virtual) \n\n\n\n13:50 – 14:10 Daniel Davies: Benevolent AI (In Person)Making the leap to software engineering (and bringing your research interests with you)Abstract: Software engineering is one of the most transferrable skills you can develop throughout a research career. As scientific research is underpinned by software at every step\, making the transition from academic to software engineer does not have to involve a departure from the world of cutting-edge research. In this talk\, I will outline my journey from a chemistry PhD candidate to a Software Engineer within a computational chemistry team in industry. I hope I can provide some useful tips and insights for early-career researchers who may be wondering where their interest in coding could lead them next. \n\n\n\n14:10 – 14:30 Refreshments \n\n\n\n14:30 – 15:30 Tian Xie\, Microsoft Corporation (In Person) \n\n\n\nJoin Zoom Meeting: https://ucl.zoom.us/j/97258200628?pwd=eDlhbjJCaFpRcGhhTDM1blIvb05iQT09Meeting ID: 972 5820 0628Passcode: Millis URL:https://thomasyoungcentre.org/event/tyc-mini-symposium-data-driven-materials-design/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20231108T133000 DTEND;TZID=Europe/London:20231109T153000 DTSTAMP:20260410T091246 CREATED:20230811T124300Z LAST-MODIFIED:20240228T144027Z UID:4277-1699450200-1699543800@thomasyoungcentre.org SUMMARY:MMM Hub Conference & User Meeting DESCRIPTION:MMM Hub Conference & User Meeting Share on X\n\n\n\n\nVenue: HPE Centre for Innovation\, Techworks\, 1 Aldermanbury Square\, London\, EC2V 7HR\, United Kingdom \n\n\n\nThe Materials and Molecular Modelling (MMM) Hub is holding a conference and user meeting on 8-9 November 2023\, to bring together the national community of modellers in materials and theoretical chemistry to present the latest research in the field\, and provide the opportunity to network and discuss with like-minded researchers. The meeting is taking place at the HPE London Customer Innovation Centre\, just around the corner from St. Paul’s Cathedral in the heart of the City of London. \n\n\n\nWe are supported by HPE (Hewlett Packard Enterprise)\, hardware provider of the MMM Hub’s computer ‘Young’ \n\n\n\n\n\n\n\n \n\n\n\nThe conference will highlight the high-calibre scientific throughput produced across the MMM Hub’s partner community and beyond\, highlighting particularly the contribution of modern HPC resources (including MMM Hub’s ‘Young’)\, in enabling these advances. A selection of breakthrough materials and molecular modelling research taking place across the country will be presented\, addressing challenges to society and industry through simulation at the atomic scale\, alongside discussion in emerging computing trends and how this impacts materials scientists. \n\n\n\nTopics will include\, but not be limited to\, molecular modelling\, biological and technological soft matter\, functional materials and devices\, structural materials\, surfaces and interfaces and methods and method development. The meeting will provide an excellent opportunity for researchers at all levels to learn about the forefront of this important field in numerical simulation\, and to showcase their most recent results. \n\n\n\nThe meeting will see a number of invited and contributed talks\, plus a selection of 2-minute flash talks from across the community. We also invite participants\, particularly graduate student users of the Hub\, to contribute A1-size\, portrait orientation posters of their research. The posters will be on display to participants throughout the day\, and at a drinks reception and Poster Presentation. \n\n\n\nConfirmed invited speakers:Claire Adjiman FREng – Imperial College LondonRecent developments in crystal structure prediction – models\, algorithms\, applications \n\n\n\nRachel Crespo-Otero – University College LondonModelling photochemical processes and excited state dynamics in organic molecular crystals \n\n\n\nRicardo Grau-Crespo – University of ReadingDesigning chalcogenide materials for thermoelectric applications: density functional theory and machine learningThermoelectric devices\, which can convert heat into electricity\, have the potential to significantly enhance future green energy systems\, if materials with optimal electron and phonon transport characteristics become available. In my talk I will present computational strategies combining DFT and machine learning (ML) for the investigation of thermoelectric materials. In addition to prototype chalcopyrite\, CuFeS2 [1\, 2]\, we have studied a wide range of chalcopyrite-structured chalcogenides [3\,4] and pnictide compounds [5]. While the electronic transport properties of these materials are attractive\, they suffer from too high thermal conductivities. To afford accurate predictions across this large family of compounds\, we solve the phonon Boltzmann transport equation with force constants derived from DFT and ML-based regression algorithms\, reducing by about two orders of magnitude the computational cost with respect to conventional approaches of the same accuracy. The results allow us to rationalise the role of chemical composition\, temperature\, and nanostructuring in the thermal conductivities\, and to predict interesting compositions for thermoelectric applications within this important family of semiconductors. I will also show how machine learning techniques can be employed in a more data-intensive approach to identify promising compositions for thermoelectric applications within a wider chemical space [6]. We have developed a neural network model with Transformer architecture which can predict electron transport coefficients for a given temperature and doping level\, from knowledge of the material’s composition [7]. A webapp is available for easy interaction with the model [8]. \n\n\n\n[1] Tippireddy et al. Chemistry of Materials 34 (2022) 5860.[2] Tippireddy et al. Journal of Materials Chemistry A10 (2022) 23874.[3] Plata et al. Chemistry of Materials 34 (2022) 2833–2841.[4] Plata et al. Journal of Materials Chemistry A11 (2023) 16734.[5] Posligua et al. ACS Applied Electronic Materials (2023). In press.[6] Antunes et al. in Machine Learning in Materials Informatics: Methods and Applications 2022\, ACS Publications.[7] Antunes et al. Machine Learning: Science and Technology 4 (2023) 015037.[8] https://thermopower.materialis.ai/ \n\n\n\nDr Ricardo Grau-Crespo grew up in Cuba\, where he studied Physics at the University of Havana. He completed his PhD in Computational Materials Science at Birkbeck\, University of London. He is currently an Associate Professor of Materials Theory at the University of Reading\, where his group uses a range of computational techniques\, from first principles to machine learning\, in the investigation of energy materials\, mainly for thermoelectric and photocatalytic applications. \n\n\n\nPhil Hasnip – University of York \n\n\n\nJohannes Lischner – Imperial College LondonModelling the generation and thermalisation of hot carriers in metallic nanoparticles with more than one million atomsLocalized surface plasmons in metallic nanoparticles give rise to very strong light absorption. The decay of these excitations results in the generation of energetic or “hot” electrons and holes which can be harvested and harnessed for applications in photovoltaics\, photocatalysis and light sensing. To optimize hot carrier production in devices\, a detailed theoretical understanding of the relevant microscopic processes\, including light-matter interactions\, plasmon decay and hot electron thermalization\, is needed. In my talk\, I will describe a material-specific theory of hot-carrier generation and thermalization in metallic nanoparticles which combines a classical description of the electromagnetic radiation with large-scale atomistic quantum-mechanical tight-binding simulations. I will present results for hot carrier distributions in spherical nanoparticles of gold\, silver and copper and discuss the relative importance of interband and intraband transitions as function of nanoparticle size. I will also show changes to the nanoparticle shape affect the properties of hot carriers. Finally\, I will describe results for more complex systems\, such as core-shell nanoparticles or antenna-reactor systems in which small catalytic nanoparticles are adsorbed to a larger plasmonic nanoparticles. \n\n\n\nJohannes Lischner is a Professor in Theory and Simulation of Materials in the Department of Materials at Imperial College London. He is also the Director of the MSc in Advanced Materials Science and Engineering and Head of Events of the Thomas Young Centre. He obtained a Ph.D. in physics from Cornell University in 2010 working in the group of Prof. Tomas Arias. From 2010 to 2014\, he was a postdoctoral researcher at UC Berkeley and Lawrence Berkeley National Lab in the groups of Prof. Steven Louie and Prof. Marvin Cohen. His research interests involve developing novel theoretical methods to describe electronic excitations in complex materials and to use these techniques to study and predict properties of materials for applications in photovoltaics\, photoelectrochemistry and optoelectronics. \n\n\n\n08/08/2023 – 08/09/2023 – Early Bird registration £100\, including a conference dinner on Wednesday 8th November. \n\n\n\n08/09/2023 – 09/10/2023 – Standard registration £150\, including a conference dinner on Wednesday 8th November. \n\n\n\nWe may be able to provide some financial assistance towards early career delegates participation.  Please send an email to the organising committee at tyc-administrator@ucl.ac.uk justifying your reason for applying for support to attend the meeting. \n\n\n\n\n\n\n\n\nRegister here\n\n\n\n\n\n\n\n\n\nSubmit your abstract here\n\n\n\n\n\n\n\n\nAbstract submission deadline: 4pm\, Monday 9th October 2023 \n\n\n\n\n\n\n\n\n\n\n\nMMM-Hub-conference-2023-privacy-notice \n\n\n\n\n\n\n\nCode of conduct: \n\n\n\nWe value the participation of every member of the materials and molecular modelling community and want to ensure that everyone has an enjoyable and fulfilling experience\, both professionally and personally. Accordingly\, all participants of the MMM Hub Conference and User meeting are expected to always show respect and courtesy to others.  The MMM Hub and its partners strive to maintain inclusivity in all of our activities.  All participants (staff and students) are entitled to a harassment-free experience\, regardless of gender identity and expression\, sexual orientation\, disability\, physical appearance\, body size\, race\, age\, and/or religion. Harassment in any form is not acceptable for any of us.  We respectfully ask all attendees of the MMM Hub Conference and User meeting to kindly conform to the following Code of Conduct: \n\n\n\n\nTreat all individuals with courtesy and respect.\n\n\n\nBe kind to others and do not insult or put down other members.\n\n\n\nBehave professionally. Remember that harassment and sexist\, racist\, or exclusionary jokes are not appropriate.\n\n\n\nHarassment includes\, but is not limited to\, offensive verbal comments related to gender\, sexual orientation\, disability\, physical appearance\, body size\, race\, religion\, sexual images in public spaces\, deliberate intimidation\, stalking\, following\, harassing photography or recording\, sustained disruption of discussions\, and unwelcome sexual attention.\n\n\n\nParticipants asked to stop any harassing behaviour are expected to comply immediately.\n\n\n\nContribute to communications with a constructive\, positive approach.\n\n\n\nBe mindful of talking over others during presentations and discussion and be willing to hear out the ideas of others.\n\n\n\nAll communication should be appropriate for a professional audience\, and be considerate of people from different cultural backgrounds. Sexual language and imagery are not appropriate at any time.\n\n\n\nChallenge behaviour\, action and words that do not support the promotion of equality and diversity.\n\n\n\nArrive at the conference events punctually where possible.\n\n\n\nShow consideration for the welfare of your friends and peers and\, if appropriate\, provide advice on seeking help.\n\n\n\nSeek help for yourself when you need it.\n\n\n\n\nMMM Hub Conference 2023 Organising Committee George Booth\, King’s College LondonAlejandro Santana Bonilla\, King’s College LondonEd Smith\, Brunel University LondonKaren Stoneham\, University College LondonJun Xia\, Brunel University London \n\n\n\nWith organisational support from:Hannah Brier\, Hewlett Packard EnterpriseEric Fauvet\, Hewlett Packard EnterpriseMartin O’Sullivan\, Hewlett Packard EnterpriseNick Southorn\, Hewlett Packard Enterprise URL:https://thomasyoungcentre.org/event/mmm-hub-conference-user-meeting/ CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20231030T160000 DTEND;TZID=Europe/London:20231030T180000 DTSTAMP:20260410T091246 CREATED:20230920T130341Z LAST-MODIFIED:20230926T092919Z UID:4383-1698681600-1698688800@thomasyoungcentre.org SUMMARY:TYC Seminar: Moving in a dynamically changing free energy landscape: strain\, heterostructure and optical control of the correlation-driven metal-insulator transition DESCRIPTION:Andrew (Andy) Millis\, Director of the CCQ center\, Columbia University and CCQ\, the Flatiron Institute  \n\n\n\nVenue: K2.40\, King’s College London (https://www.kcl.ac.uk/core-assets/maps/floor-plans/strand-campus/kings-building/kings-building-gf-d.pdf) \n\n\n\n\n\n\n\n\n\n\n\n\nTYC Seminar: Moving in a dynamically changing free energy landscape: strain\, heterostructure and optical control of the correlation-driven metal-insulator transition Share on X\n\n\n\n\n \n\n\n\nAbstract: A theory [1] of energy landscape in the space of electronic and lattice degrees of freedom is formulated for  “Mott” metal-insulator materials is formulated and argued to resolve the long-standing question of the relative importance of electronic and lattice contributions in the Mott metal insulator transition. Moving beyond equilibrium\,  the theory is used to understand the physics of optically driven metal-insulator transitions. Atomic scale calculations at equilibrium and short times are used to define an energy landscape and the initial evolution of order parameters;  longer times are accessed in terms of time dependent Ginzburg-Landau theories. The importance of the  time dependence of the landscape is highlighted via modeling of experiments on photo induced superconductivity in the LBCO system [2\,3] and the importance of electronic bottlenecks and of electron-lattice effects [4] are explored in the context of a study of  ithe dynamics of the photo induced metal transition in Ca2RuO4 \n\n\n\n[1] A. Georgescu and A. J. Millis\, Communications Physics 5\,  135 (2022)[2] K. A. Cremin\, J. Zhang\, C. C. Homes\, G. D. Gu\, Z. Sun\, M. M. Fogler\, A. J. Millis\, D. N. Basov\, and R. D. Averitt\, Proceedings of the National Academy of Sciences 116\, 19875 (2019).[3] Z. Sun and A. J. Millis\, Phys. Rev. X 10\, 021028 (2020)[4] A. Verma\, D. Golez\,…A. J. Millis and  A. Singer arXiv:2304:02149 \n\n\n\nBio: Andrew Millis was educated at Harvard\, Cambridge University  and MIT. He currently serves as Professor of Physics at Columbia University\, and as the co-Director of the Center for Computational Quantum Physics at the Simons foundation’s Flatiron Institute\, where he is also Managing Director.  He is a Fellow of the American Physical Society and of the American Association for the Advancement of Science and a member of the U.S. National Academy of Sciences. He was awarded the 2017 Hamburg Prize in Theoretical Physics. URL:https://thomasyoungcentre.org/event/tyc-seminar-andrew-millis-ccq-centre-columbia-university/ CATEGORIES:Main event ORGANIZER;CN="George Booth":MAILTO:george.booth@kcl.ac.uk END:VEVENT END:VCALENDAR