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:20240724T013000 DTEND;TZID=Europe/London:20240726T123000 DTSTAMP:20260410T195605 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/ LOCATION:London 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:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240702T150000 DTEND;TZID=Europe/London:20240702T180000 DTSTAMP:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240626T120000 DTEND;TZID=Europe/London:20240626T133000 DTSTAMP:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240620T150000 DTEND;TZID=Europe/London:20240620T180000 DTSTAMP:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240530T130000 DTEND;TZID=Europe/London:20240530T180000 DTSTAMP:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240522T093000 DTEND;TZID=Europe/London:20240522T180000 DTSTAMP:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240515T150000 DTEND;TZID=Europe/London:20240515T170000 DTSTAMP:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240510T090000 DTEND;TZID=Europe/London:20240510T170000 DTSTAMP:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240425T140000 DTEND;TZID=Europe/London:20240425T180000 DTSTAMP:20260410T195605 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/ LOCATION:London 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:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240321T133000 DTEND;TZID=Europe/London:20240321T150000 DTSTAMP:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240313T160000 DTEND;TZID=Europe/London:20240313T170000 DTSTAMP:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240307T140000 DTEND;TZID=Europe/London:20240307T160000 DTSTAMP:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20240306T113000 DTEND;TZID=Europe/London:20240306T125000 DTSTAMP:20260410T195605 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/ LOCATION:London 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:20260410T195605 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/ LOCATION:London 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:20260410T195605 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/ LOCATION:London 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:20260410T195605 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/ LOCATION:London 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:20260410T195605 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/ LOCATION:London 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:20260410T195605 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/ LOCATION:London 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:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20231108T133000 DTEND;TZID=Europe/London:20231109T153000 DTSTAMP:20260410T195605 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/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20231030T160000 DTEND;TZID=Europe/London:20231030T180000 DTSTAMP:20260410T195605 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/ LOCATION:London CATEGORIES:Main event ORGANIZER;CN="George Booth":MAILTO:george.booth@kcl.ac.uk END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20231020T150000 DTEND;TZID=Europe/London:20231020T163000 DTSTAMP:20260410T195605 CREATED:20230925T155243Z LAST-MODIFIED:20231009T102130Z UID:4421-1697814000-1697819400@thomasyoungcentre.org SUMMARY:CANCELLED: TYC Seminar: What can CHARMM-GUI do for you? DESCRIPTION:Wonpil Im. Soyeon Yoo – Lehigh University \n\n\n\nVenue: Physics E7 – Grd Floor\, Physics Building\, UCL \n\n\n\n\n\n\n\n\n\n\n\n\nTYC Seminar: What can CHARMM-GUI do for you? Share on X\n\n\n\n\nAbstract: Since its original development in 2006\, CHARMM-GUI has proven to be an ideal web-based platform to interactively build complex molecular systems and prepare their simulation inputs with well-established and reproducible simulation protocols for state-of-the-art molecular simulations using widely used simulation packages. The CHARMM-GUI development project has been widely adopted for various purposes and now contains a number of different modules designed to set up a broad range of molecular simulation systems. Our philosophy in CHARMM-GUI development is less about providing the nuts and bolts of molecular modeling\, but instead focused on helping users to achieve a task\, such as building a membrane system or solvating a protein\, by providing a streamlined interface. This design principle helps us to think of the workflow critically when designing the interface\, which leads CHARMM-GUI to be accessible to users with little experience in modeling tools and remains useful to experts\, especially for batch generation of systems. The CHARMM-GUI development project is still ongoing. CHARMM-GUI will continue to help expert and non-expert researchers from a broader range of the modeling and simulation community to build the complex molecular systems of their interest and prepare the input files for any general and advanced modeling and simulation through the large and unique scope of CHARMM-GUI functionality\, allowing the research community to carry out innovative and novel molecular modeling and simulation research. In this talk\, I will present the past\, present\, and future of the CHARMM-GUI development project\, and some applications for specific modules will be also discussed. \n\n\n\nBio: Wonpil Im received in bachelor’s and master’s degrees from Hanyang University in Seoul. He then earned his Ph.D. in Biochemistry from Cornell University. He did his post-doctoral research at the Scripps Research Institute in La Jolla\, California. In 2005\, he was hired as an assistant professor in the Center for Computational Biology and Department of Molecular Biosciences at the University of Kansas\, Lawrence.  In 2011\, he was promoted to associate professor and then professor in 2015. In 2016\, he joined the Faculty in Departments of Biological Sciences and Bioengineering at Lehigh University\, and he has been named the Presidential Endowed Chair in Health – Science and Engineering. Wonpil was awarded the Alfred P. Sloan Research Fellowship (2007)\, ACS HP Outstanding Junior Faculty Award (2011)\, J. Michael Young Undergrad Advisor Award (2011)\, Meredith Docking Scholar (2013)\, and University Scholarly Achievement Award (2015). the Friedrich Wilhelm Bessel Research Award from the Humboldt Foundation (2017)\, Lehigh CAS Dean’s Research Award (2019)\,  Libsch Research Award (2021)\, and was named a KIAS Scholar from the Korea Institute for Advanced Study (2016). \n\n\n\nResearch in his lab is focused on the applications of theoretical/computational methods to chemical and physical problems in biology and material sciences. In particular\, he is interested in modeling and simulations of biological membranes and associated proteins\, glycoconjugates\, and protein-ligand (drug) interactions. In addition\, his lab has been developing CHARMM-GUI for the biomolecular modeling and simulation community.  URL:https://thomasyoungcentre.org/event/tyc-seminar-developing-charmm-gui/ LOCATION:London CATEGORIES:Main event ORGANIZER;CN="Edina Rosta":MAILTO:e.rosta@ucl.ac.uk END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20231012T110000 DTEND;TZID=Europe/London:20231012T140000 DTSTAMP:20260410T195605 CREATED:20230921T160506Z LAST-MODIFIED:20240531T141608Z UID:4401-1697108400-1697119200@thomasyoungcentre.org SUMMARY:TYC Welcome Day 2023 DESCRIPTION:Venue: Nyholm Room\, Christopher Ingold Building\, UCL \n\n\n\n\n\n\n\n\n\n\nTYC Welcome Day 2023 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 – Rachel Crespo-Otero\, UCL Chemistry \n\n\n\nInterest Group spokespeople present TYC Interest Groups\, and their ‘hot topics’11:15 – Edina Rosta\, UCL Physics – Soft and Biological Matter (biochemistry\, biophysics\, biomaterials\, statistical mechanics)11:25 – Devis Di Tommaso\, QMUL SPCS – 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 – IG1: Methods and Formalisms for simulating materials \n\n\n\n12:15 – Student Q&A panelRashid Al-Heidous – ImperialMargherita Buraschi – ImperialTeo Cobos – UCLVas Fotis – UCLAraf Haque – King’sKit Joll – UCL \n\n\n\n13:00 – Lunch social \n\n\n\n14:00 – End URL:https://thomasyoungcentre.org/event/tyc-welcome-day-2023/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20230927T160000 DTEND;TZID=Europe/London:20230927T170000 DTSTAMP:20260410T195605 CREATED:20230814T102131Z LAST-MODIFIED:20230927T102116Z UID:4291-1695830400-1695834000@thomasyoungcentre.org SUMMARY:*CANCELLED due to illness* TYC Highlight Seminar: Photophysics of two-dimensional materials and moiré structures DESCRIPTION:Venue: G20 in the Royal School of Mines (Dept of Materials)\, Imperial College London \n\n\n\n\n\n\n\n\n\n\n*CANCELLED due to illness* TYC Highlight Seminar: Photophysics of two-dimensional materials and moiré structures Share on X\n\n\n\n\nSteven G. Louie – University of California at Berkeley\, and Lawrence Berkeley National Lab \n\n\n\nAbstract: Enhanced many-electron interactions\, strong spatial/environmental-dependent screening\, as well as distinct topology in reduced-dimensional systems often lead to novel phenomena of fundamental and technological interests. In this talk\, I present some recent progress along this direction in the photophysics of some systems of current interest\, including atomically thin two-dimensional (2D) materials and their moiré structures. Different measurements and phenomena entail different levels of conceptual/theoretical treatments. Their understanding and prediction are a challenging quantum many-body problem. We address this problem employing an ab initio interacting n-particle Green’s function approach. \n\n\n\nSome fascinating phenomena discovered in recent studies are presented – e.g.\, strongly bound excitons (electron-hole pairs) with highly unusual level structures and optical selection rules; unique moiré excitons in van der Waals heterostructures; tunable magneto-optical & plasmonic properties; prominent correlated 3- and 4-particle excitations; exciton enhanced nonlinear optical responses; remarkable field-driven nonequilibrium and time-dependent effects in pump-probe measurements\, etc. Our latest ab initio field-driven studies lead to the discovery of a self-driven exciton-Floquet effect as well as the discovery of a strikingly new phenomenon of formation of light-induced shift current vortex crystals in van der Waals moiré systems. The richness of the photophysics of these materials add to their promise for exploration of new science and valuable applications. \n\n\n\nBio: Steven G. Louie received his Ph.D. in physics from the University of California at Berkeley in 1976.  After having worked at the IBM Watson Research Center\, Bell Labs\, and U of Penn\, he joined the UC Berkeley faculty in 1980\, where he is Distinguished Professor of Physics and a Senior Faculty Scientist at the Lawrence Berkeley National Lab.  He is an elected member of the National Academy of Sciences\, the American Academy of Arts & Sciences\, the Academia Sinica (Taiwan)\, and a foreign member of the Chinese Academy of Sciences\, as well as a fellow of the American Physical Society (APS)\, the American Association for the Advancement of Science\, and the Materials Research Society (MRS). \n\n\n\nHe is a recipient of the APS Aneesur Rahman Prize\, the APS Davisson-Germer Prize\, the MRS Materials Theory Award\, the Foresight Institute Richard Feynman Prize\, the DoE Award for Sustained Outstanding Research in Solid State Physics\, as well as named Jubilee Professor of Chalmers University of Technology\, Ørsted Lecturer of Technical University of Denmark\, and Benjamin Lee Professor Award of the Asia Pacific Center for Theoretical Physics\, among others.  Louie’s research spans a broad spectrum of topics in condensed matter physics and nanoscience.  He is known for his pioneering development of the ab initio GW method and for his studies of novel bulk and reduced-dimensional systems. URL:https://thomasyoungcentre.org/event/tyc-highlight-seminar-photophysics-of-two-dimensional-materials-and-moire-structures/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20230920T093000 DTEND;TZID=Europe/London:20230922T170000 DTSTAMP:20260410T195605 CREATED:20230330T135633Z LAST-MODIFIED:20230920T182334Z UID:3961-1695202200-1695402000@thomasyoungcentre.org SUMMARY:Twistronics of 2D materials: from modelling to real systems DESCRIPTION:Twistronics of 2D materials: from modelling to real systems Share on X\n\n\n\n\nVenue: National Graphene Institute of the University of Manchester (in-person\, talks can be attended remotely via zoom) \n\n\n\nStacked van der Waals multilayers exhibit a moiré pattern if the constituent monolayers have different lattice constants or are twisted relative to each other. These moiré patterns give rise to fascinating new properties\, including correlated insulator states\, unconventional superconductivity\, flat electron and phonon bands\, moiré excitons as well as topological states. Example systems include twisted bilayer graphene or twisted bilayers of transition metal dichalcogenides. Despite many advances\, these moiré materials remain challenging to study from a theoretical point of view because they combine two unique challenges: (i) the unit cells of moiré materials are extremely large often containing thousands of atoms and (ii) electrons in these materials are strongly correlated. As a consequence\, there are no “off-the-shelf” methods and computer codes available for the modelling of these materials. \n\n\n\nOur workshop aims to bring together researchers from different modelling communities (including those using atomistic ab initio approaches\, continuum approaches\, emergent moiré lattice models\, topological methods\, strong correlation as well as excited state and non-equilibrium techniques) as well as experimentalists to identify synergies and possible ways forward. \n\n\n\nTo make the workshop accessible for students\, we will begin each topical session with a tutorial talk that introduces the relevant concepts. \n\n\n\nThe workshop will be run jointly by the UK’s National Graphene Institute (Manchester)\, the Thomas Young Centre for Theory and Simulation of Materials (London)\, and the Sir Henry Royce Institute and has received funding from the Psi-k Charity (http://psi-k.net/)\, CCP9 and the Institute of Physics. \n\n\n\n \n\n\n\nRegistration fee: attendance of the workshop is free \n\n\n\n \n\n\n\n\nRegister here\n\n\n\n\n\n\n\n\nWednesday\, September 20  \n\n\n\n09.30: Arrival\, registration\, coffee10.00: Welcome (Vladimir Falko) \n\n\n\n10.10: Session 1: Twisted graphene materials I (Chair: Nicholas Hine)10.10: Tim Kaxiras (invited): Twisted bilayer graphene revisited: where is the “magic”?10.40: Niels Walet (contributed): Electronic structure inside the domain walls of twisted and strained graphene layers11.00: Alessandro Principi (contributed): Interlayer electron-hole friction in tunable twisted bilayer graphene semimetal11.20: Angelika Knothe (invited): Regular and chaotic electron dynamics in ballistic (twisted) bilayer graphene cavities11.50: Darryl Foo (contributed): Extended magic phase in twisted graphene multilayers \n\n\n\n12.10: Lunch & Poster session \n\n\n\n13.30: Session 2: Twisted graphene materials II (Chair: Dahlia Klein)13.30: Sid Parameswaran (invited): A Spiral Twist to the “Normal” State of Moiré Graphene14.00: Sankalpa Ghosh (contributed): Moiré fractals in twisted graphene layers14.20: Irina Grigorieva (invited): Magnetic-field induced phase transition in heterostructures based on unconventional superconductor PdBi214.50: Mohammed Al Ezzi (contributed): Topological Flat Bands in Graphene Super-moiré Lattices \n\n\n\n15.10: Coffee break \n\n\n\n15.30: Session 3: Twisted graphene materials III (Chair: Kristian Thygesen)15.30: Artem Mishchenko (invited): Moiré effects in thick graphitic films with surface layer aligned with hBN 16.00: Mei-Yin Chou (contributed): Origin of Magic Angles in Twisted Bilayer Graphene: The Magic Ring16.20: Maxim Trushin (contributed): Electron pairing across a band intersection may create a highly conductive state16.40: Francesco Guinea (invited): Superconductivity in graphene stacks. \n\n\n\nThursday\, September 21 \n\n\n\n09.20: Session 1: Twisted TMDs I (Chair: Neil Drummond)09.20: Steven Louie (invited): Excitons and photophysics of 2D van der Waals structures09.50: Sufei Shi (invited): Valley-polarized Exitonic Mott Insulator in WS2/WSe2 Moiré Superlattices \n\n\n\n10.20: Coffee break \n\n\n\n10.40: Session 2: Twisted TMDs II (Chair: Sid Parameswaran)10.40: Brian Gerardot (invited): Optically probing correlated states in mult-orbital moiré systems11.10: Andres Grandos del Aguila (contributed): Ultrafast exciton fluid flow in an atomically-thin MoS2 semiconductor11.30: Guang-Yu Guo (contributed): Ab initio studies of nonlinear optical responses of 2D semiconductors11.50: Samuel Magorrian (contributed): One-dimensional confinement in moiré superlattices of twisted 1T’-WTe2 bilayers12.10: Sergey Slizovskiy (contributed): Kagome quantum oscillations in graphene superlattices \n\n\n\n12.30: Lunch & Poster session \n\n\n\n13.30: Session 3: Twisted TMDs III (Chair: Angelika Knothe)13.30: Adina Luican-Mayer (invited): Scanning Tunneling Microscopy of twisted 2D semiconductors14.00: Andor Kormanyos (contributed): Induced spin-orbit coupling in twisted graphene-TMDC heterobilayers14.20: Kristian Thygesen (invited): Emergent properties of van der Waals bilayers revealed by computational stacking \n\n\n\n14.50: Coffee break \n\n\n\n15.10: Session 4: Twisted TMDs IV (Chair: Sarah Haigh)15.10: Nicholas Hine (invited): Combining Large Scale DFT and Machine Learned Interatomic Potentials to Simulate Twisted Bilayers\, Heterostructures and Alloys of 2D Materials15.40: Pierre Pantaleon-Peralta (contributed): Designing Moiré Patterns by Strain16.00: Aitor Garcia-Ruiz (contributed): FE polarization in mixed-stacking graphene tetra layers \n\n\n\nFriday\, September 22 \n\n\n\n09.20: Session 1: (Chair: Sufei Shi)09.20: Sarah Haigh (invited): Understanding Twisted 2D material heterostructures Using Scanning Transmission Electron Microscopy09.50: Neil Drummond (invited): Adhesion of Graphene to Hexagonal Boron Nitride \n\n\n\n10.20: Coffee break \n\n\n\n10.40: Session 2: (Chair: Brian Gerardot)10.40: Dahlia Klein (invited): Atomic SET: a new technique for high-resolution potential imaging11.10: Lorenzo Sponza (contributed): Electronic structure and optical response of twisted boron nitride bilayers11.30: Sushant Kumar Behera (contributed): Engineering Moiré Potential Induced Electronic Structure in van der Waals heterostructure11.50: Allan MacDonald (invited): Magic Angles and Fractional Chern Insulators in Twisted Homobilayer TMDs12.20: Closing (Johannes Lischner) \n\n\n\nOrganizers:Johannes Lischner (Imperial College London\, j.lischner@imperial.ac.uk)Vladimir Falko (University of Manchester\, Vladimir.Falko@manchester.ac.uk) \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\nhttps://www.royce.ac.uk/events/twistronics-of-2d-materials-from-modelling-to-real-systems/ URL:https://thomasyoungcentre.org/event/twistronics-of-2d-materials-from-modelling-to-real-systems/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20230919T130000 DTEND;TZID=Europe/London:20230919T143000 DTSTAMP:20260410T195605 CREATED:20230712T114240Z LAST-MODIFIED:20230808T123932Z UID:4153-1695128400-1695133800@thomasyoungcentre.org SUMMARY:MMM Hub Software Spotlight: CASTEP on the GPU - A crossover Tier-2 HPC virtual training event DESCRIPTION:Venue: ONLINE \n\n\n\n\n\n\n\n\n\n\nMMM Hub Software Spotlight: CASTEP Share on X\n\n\n\n\nSpeaker: Phil Hasnip\, University of York \n\n\n\nWe are excited to announce a ‘software spotlight’ event across the MMM Hub\, N8\, and CSD3 Tier-2 consortia\, to showcase a brand new release of the popular ‘CASTEP’ materials modelling package\, which now features significant GPU acceleration. We welcome Phil Hasnip from York\, who will showcase the capabilities of the CASTEP package from a research perspective and will use live demonstrations to show how the code can be efficiently run in practice – in particular multinode and new GPU acceleration capabilities on the ‘Young’ HPC infrastructure. \n\n\n\nWith demand for GPUs at historic highs (HPE leadtimes on new GPUs are at 52 weeks)\, we are very lucky to have access to the A100 GPUs on Young\, which provide large amounts of RAM and compute enabling large simulations. This talk will provide an opportunity for CASTEP users to switch from a CPU implementation to use these currently underused GPU resources. \n\n\n\nJoin Zoom Meetinghttps://ucl.zoom.us/j/99746496587?pwd=UUJHeFBzU3p1a0crTEh2T1lrNUFrUT09 \n\n\n\nMeeting ID: 997 4649 6587Passcode: TYCSWS URL:https://thomasyoungcentre.org/event/mmm-hub-software-spotlight-castep/ LOCATION:London CATEGORIES:Main event END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20230724T140000 DTEND;TZID=Europe/London:20230724T150000 DTSTAMP:20260410T195605 CREATED:20230711T105001Z LAST-MODIFIED:20230731T143219Z UID:4142-1690207200-1690210800@thomasyoungcentre.org SUMMARY:TYC Seminar: Understanding the action of pore forming proteins: Insights from molecular dynamics simulations\, single molecule experiments and oligomerization kinetics - K Ganapathy Ayappa\, Indian Institute of Science DESCRIPTION:View the recording HERE \n\n\n\n\n\n\n\n\n\n\n\n\nTYC Seminar: Understanding the action of pore forming proteins: Insights from molecular dynamics simulations\, single molecule experiments and oligomerization kinetics – K Ganapathy Ayappa\, Indian Institute of Science Share on X\n\n\n\n\n \n\n\n\nVenue: Harrie Massey LT\, UCL and Zoom \n\n\n\nAbstract:The  plasma membrane of our cells form the first line of defence to external threats. Protein-membrane interactions dominate this landscape\, playing an important role in our understanding of a myriad of bacterial and viral infections. Phenomena range from membrane-assisted protein aggregation\, oligomerization and folding. Pore-forming toxins a subclass of proteins expressed by bacteria form their primary arsenal responsible for over 30 % of  bacterial infections. Pore forming proteins/toxins expressed in a water-soluble form bind to the target cellular membrane and self-assemble to form multimeric transmembrane pore complexes to eventually kill the cell.  In this talk I will summarize our understanding of the pore forming toxin cytolysin A (ClyA) – a 34 kDa protein expressed by E. coli and known to undergo one of the largest conformational transitions during pore formation. \n\n\n\nWe use large scale molecular dynamics simulations at atomistic and coarse grained levels and enhanced free energy sampling methods in combination with experiments on supported bilayer and vesicle platforms to unravel the process of membrane insertion and kinetics of pore formation.  Each of the different techniques offers unique insights at different length and time scales into membrane binding\, influence of lipid composition as well as the inherent conformational changes that the protein undergoes during the  pore formation process. We connect membrane insertion and ensuing conformational changes with recent superresolution and single molecule microscopy data to provide molecular insights into the pore forming pathway. \n\n\n\nBio:Professor Ayappa obtained his Bachelors degree in Chemical Engineering from Mangalore University\, India in 1984\, and an MS and PhD in Chemical Engineering with a Minor in Mathematics from the Department of Chemical Engineering  and Materials Science at the  University of Minnesota\, in 1992. Professor Ayappa has held visiting positions at the University of North Carolina\, the James Franck Institute at the University of Chicago and Department of Materials at ETH Zurich. He is a fellow of the Indian National Academy of Engineers and the National Science Academy. His interests lie in developing a molecular understanding of structure and dynamics of molecules at the nanoscale using molecular simulations and statistical mechanics. Current research interests lie in the area of biological membranes\, membrane-protein interactions implicated in bacterial and viral infections\, cellular signalling and dynamics at the nanoscale. URL:https://thomasyoungcentre.org/event/tyc-seminar-biological-membranes-k-ganapathy-ayappa-indian-institute-of-science/ LOCATION:London CATEGORIES:Main event ORGANIZER;CN="Edina Rosta":MAILTO:e.rosta@ucl.ac.uk END:VEVENT BEGIN:VEVENT DTSTART;TZID=Europe/London:20230720T150000 DTEND;TZID=Europe/London:20230720T170000 DTSTAMP:20260410T195605 CREATED:20230608T140752Z LAST-MODIFIED:20230720T140145Z UID:4079-1689865200-1689872400@thomasyoungcentre.org SUMMARY:TYC Highlight Seminar: Enhanced sampling simulations in drug design – Alessio Lodola\, University of Parma DESCRIPTION:Join Zoom Meetinghttps://ucl.zoom.us/j/91379186134 \n\n\n\nMeeting ID: 913 7918 6134 \n\n\n\n\n\n\n\n\n\n\n\n\nTYC Highlight Seminar: Enhanced sampling simulations in drug design – Alessio Lodola\, University of Parma Share on X\n\n\n\n\nAlessio Lodola\, Department of Food & Drug\, University of Parma\, Italy; alessio.lodola@unipr.itLODOLA Alessio | Teaching staff (unipr.it)Enhanced sampling methods are becoming increasingly important in modern computational medicinal chemistry\, flanking standard approaches such as protein-ligand docking and molecular dynamics (MD). This is due to the impressive progresses made with GPU cards in term of performance as well as with the development of improved codes. These progresses are making possible the exhaustive exploration of relevant degrees of freedom of protein-ligand complexes\, with the possibility to simulate unbinding/binding events\, accounting for conformational rearrangements and solvation effects. In these favorable conditions\, the reconstruction of the free-energy surface (FES) of binding has become possible also on desk computers in less than a week of calculations\, with an accuracy depending on the quality of the potential employed and on the approximations made in the definition of the virtual model under investigation. The FES of binding is of pivotal interest for rational drug design as its knowledge can allow to identify productive binding schemes for a small molecule to its target and to rank different ligands targeting the same receptor on a free–energy scale. In the present talk\, I’ll describe our recent experiences regarding the retrospective and perspective application of enhanced sampling in drug design. \n\n\n\nReferences \n\n\n\nCavalli et al\, Acc Chem Res\, 2015\, 48\, 277. \n\n\n\nLodola et al\, J Med Chem\, 2017\, 60\, 4304. \n\n\n\nCastelli et al\, J Med Chem 2020\, 63\, 1261. \n\n\n\nGalvani et al\, submitted. \n\n\n\nShort bioAlessio Lodola received his PhD in medicinal chemistry 2006 working at the University of Parma. After a stint at the University of Bristol (UK) and at the Italian Institute of Technology (IIT) in Genoa\, in 2014 Dr. Lodola became Associate Professor at the University of Parma where is currently working.  \n\n\n\nDr. Lodola’s research focuses on the use of multiscale simulations for the design of endocannabinoid modulators\, inhibitors of kinases\, and protein-protein interaction antagonists. URL:https://thomasyoungcentre.org/event/tyc-highlight-seminar-enhanced-sampling-simulations-in-drug-design-alessio-lodola-university-of-parma-keep/ LOCATION:London CATEGORIES:Main event ORGANIZER;CN="Edina Rosta":MAILTO:e.rosta@ucl.ac.uk END:VEVENT END:VCALENDAR