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X-WR-CALDESC:Events for THOMAS YOUNG CENTRE
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DTSTART;TZID=Europe/London:20240510T090000
DTEND;TZID=Europe/London:20240510T170000
DTSTAMP:20260430T225457
CREATED:20240130T145247Z
LAST-MODIFIED:20240424T143146Z
UID:4722-1715331600-1715360400@thomasyoungcentre.org
SUMMARY:TYC CCPBioSim MD Analysis Workshop
DESCRIPTION:Venue: DMS Watson Building\, G15 Public Cluster (was previously Foster Court) \n\n\n\n\n\n\n\n\n\n\nTYC CCPBioSim MD Analysis Workshop Share on X\n\n\n\n\nMDAnalysis\, in collaboration with the Thomas Young Centre and CCPBioSim\, will deliver a hybrid workshop to introduce the MDAnalysis Python library through hands-on tutorials. In this workshop\, you will learn the basics of MDAnalysis\, including system manipulation and atom selection\, as well as how to perform distance calculations and analyse positions and trajectories. Examples will progress from a beginner to intermediate level. We will showcase built-in analysis functions and walk you through building custom analysis scripts. \n\n\n\nMDAnalysis is a free\, open source Python library for manipulating and analysing data from molecular simulations\, with a focus on molecular dynamics. Written by scientists for scientists\, it is used for cutting edge research around the world and supports file formats from most programs (GROMACS\, Amber\, LAMMPS\, etc.). MDAnalysis allows you to write powerful and transferable analysis scripts. \n\n\n\nThis workshop is suitable for researchers in the broad area of computational (bio)chemistry\, materials science and chemical engineering. It is designed for those who are beginners to MDAnalysis\, but already have previous knowledge of Python and working with shell and notebook environments. While we will not be demonstrating how to install MDAnalysis during the workshop\, we will provide instructions/resources and are able to assist beforehand to help you set up an environment on your local machine. \n\n\n\nVenue \n\n\n\nThe workshop will be held in a hybrid format. The in-person portion of the workshop will be hosted in the DMS Watson Building\, G15 Public Cluster (was previously Foster Court) at University College London. \n\n\n\nRegistration \n\n\n\nThe workshop will be delivered to a small group to allow interactive discussions\, questions\, and participant engagement. Registration is £10; lunch will be provided but travel and accommodation are not covered. \n\n\n\nRegistration deadline: 9 April\, 2024 \n\n\n\nhttps://www.mdanalysis.org/ \n\n\n\n\nRegister here
URL:https://thomasyoungcentre.org/event/tyc-md-analysis-workshop/
CATEGORIES:Main event
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DTSTART;TZID=Europe/London:20240515T150000
DTEND;TZID=Europe/London:20240515T170000
DTSTAMP:20260430T225457
CREATED:20240311T125620Z
LAST-MODIFIED:20240422T151613Z
UID:5017-1715785200-1715792400@thomasyoungcentre.org
SUMMARY:TYC AI Interest Group Inaugural Seminar - Gábor Csányi\,  Cambridge & Chris Barnes\, UCL
DESCRIPTION:UCL Roberts Building\, LT 106 \n\n\n\n\n\n\n\n\n\n\nTYC AI Interest Group Inaugural Seminar – Gábor Csányi\,  Cambridge & Chris Barnes\, UCL Share on X\n\n\n\n\nA foundation model for materials chemistry – Gábor Csányi\, University of CambridgeA new computational task has been defined and solved over the past 15 years for extended material systems: the analytic fitting of the Born-Oppenheimer potential energy surface as a function of nuclear coordinates. The resulting potentials  (“force fields”) are reactive\, many-body\, with evaluation costs that are currently on the order of 0.1-10 ms/atom/cpu core (or about 1ms on a GPU)\, and reach accuracies of a few meV/atom when trained specifically for a given system using iterative or active learning methods. The latest and most successful architectures leverage many-body symmetric descriptions of local geometry and equivariant message passing networks.  Perhaps the most surprising recent result is the stability of models trained on very diverse training sets across the whole periodic table. I will show the recently published MACE-MP-0 model that was trained on just 150\,000 real and hypothetical inorganic crystals (90% of training set < 70 atoms)\, but is capable of stable molecular dynamics on any system tested so far – this includes crystals\, liquids\, surfaces\, clusters\, molecules\, and combinations of all of these. The performance of such foundation models open the possibility to creating a universally applicable interatomic potential with useful accuracy.  \n\n\n\nExplainable deep learning on 7500 whole genomes elucidates cancer-specific patterns of chromosomal instability – Chris Barnes\, University College LondonChromosomal instability (CIN) refers to an increased rate of chromosomal changes within cells. It is highly prevalent in cancer cells and leads to abnormalities in chromosome number (aneuploidy) and structure. CIN contributes to genetic diversity within a tumour\, which facilitates tumour progression\, drug resistance\, and metastasis. Here\, we present a deep learning method and an exploration of the chromosome copy aberrations (CNAs) resultant from CIN\, across 7\,500 high-depth\, whole genome sequences\, representing 13 cancer types. We found that the types of CNAs can act as a highly specific classifier for primary site. Using an explainable AI approach\, we revealed both established and novel loci that contributed to cancer type\, and focusing on highly significant chromosome loci within cancer types\, we demonstrated prognostic relevance. We outline how the developed methodology can provide several applications for researchers\, including drug target and biomarker discovery\, as well as the identification of cancers of unknown primary site.
URL:https://thomasyoungcentre.org/event/tyc-ai-interest-group-inaugural-seminar/
CATEGORIES:Main event
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DTSTART;TZID=Europe/London:20240522T093000
DTEND;TZID=Europe/London:20240522T180000
DTSTAMP:20260430T225457
CREATED:20240130T133418Z
LAST-MODIFIED:20240521T135504Z
UID:4715-1716370200-1716400800@thomasyoungcentre.org
SUMMARY:TYC Postgraduate Student Day 2024
DESCRIPTION:Imperial College London\, Royal School of Mines\, room 228 \n\n\n\nDirections to the Imperial College London Royal School of Mines Imperial Campus map \n\n\n\n\n\n\n\n\n\n\nTYC Postgraduate Student Day 2024 Share on X\n\n\n\n\nThe TYC Student Day is a one-day celebration of the research in theory and simulation of materials and molecules that is done by PhD students in the four London Colleges that make up the TYC (UCL\, Imperial\, King’s and QMUL)\, and Brunel University London and London South Bank University. There is a programme of talks given by a selection of final year students\, together with a poster session\, and invited guest speakers. \n\n\n\nCash prizes will be awarded for the ‘Best Talk’ and ‘Best Poster’. \n\n\n\nWe invite all TYC students to submit abstracts to present a poster of their research\, and for final year students to submit abstracts for talks.  ~12 talks will be selected (12 minute presentations and 2 minute Q&A)\, and all of the posters from across the four London TYC colleges\, plus LSBU and Brunel\, will be on display at the poster presentation during lunch and at a drinks reception at the end of the day.We are also very pleased to host external speakers Fabiano Corsetti\, a simulation engineer at the Microsoft Quantum Materials Lab\, and Andrew Goodwin FRS from the University of Oxford\, with a talk on the importance of disorder in materials. \n\n\n\n\n\n\n\nVOTE FOR YOUR TOP 3 POSTERS USING THE QR CODE \n\n\n\n\n\n\n\n\n\n\n\nSchedule:\n\n\n\n\n\n09.30 – 10.00Welcome with tea & coffee10.00 – 10.05Opening remarksStudent presentations10.05 – 10.20Understanding the electronic properties and mechanisms of formation of 1D defects observed in 2D MoS2 Daria Kieczka\, University College London10.20 – 10.35New insights into methane conversion to graphene mesosponge Qi Zhao\, Queen Mary University of London10.35 – 10.50Towards modelling realistic WS2/H2O/SiO2 interfaces Katherine Milton\, University College London10.50 – 11.05Ab Initio study of the onset of Al corrosion Rashid Al-Heidous\, Imperial College London11.05 – 11.30Tea & coffee11.30 – 11.45MDAutoMut: an automated Python library for assessing the effects of mutations on protein dynamics and developing predictive machine learning models Namir Oues\, Brunel University11.45 – 12.00Free energy surfaces and their convergence from sets of asynchronous molecular dynamics simulations subject to multiple biases Antoniu Bjola\, University College London12.00 – 12.15Insights from molecular dynamics and meta dynamics simulations into ligand unbinding kinetics in glycine receptors Guangpeng Xue\, King’s College London12.15 – 12.30Anharmonic phonons with Gaussian processes Keerati Keeratikarn\, Imperial College London12.30 – 13.30Lunch13.30 – 13.45Addressing fermionic complexity: advances in variational Monte Carlo techniques Massimo Bortone\, King’s College London13.45 – 14.00Machine learning optimisation and structural dynamics of hybrid halide perovskites Xia Liang\, Imperial College London14.00 – 14.15Many body physics with quantum computers Araf Haque\, King’s College London14.30 – 15.30Posters & refreshments (upstairs in room 301D/301E)Plenary talks15.30 – 16.05Multiscale materials simulation for engineering a topological qubit stack: Band offsets at the semiconductor/superconductor interface Fabiano Corsetti\, Microsoft16.05 – 16.40Correlated disorder in functional materials Prof Andrew Goodwin\, Oxford University16.40 – 17.00Prize announcement & closing remarks17.00 – 18.00Reception\n\n\n\n\n\n\n\n\n\nInvited speakers:\n\n\n\nCorrelated Disorder in Functional Materials – Andrew Goodwin FRS\, University of OxfordAll materials are disordered at finite temperatures. Sometimes this disorder is random; more frequently it’s not. This talk will explore some key examples where correlated (non-random) disorder is crucial for material function. Such systems pose a number of important and interesting challenges for experiment\, computation\, and theory alike\, and the talk will also cover some of the open questions in the field. \n\n\n\nMultiscale materials simulation for engineering a topological qubit stack: Band offsets at the semiconductor/superconductor interface – Fabiano Corsetti\, Microsoft Quantum Materials LabThe realization of a topological qubit device for quantum computation requires an exceptional level of understanding and control of the underlying material platform. Materials modeling plays a key role in the design of the devices\, with different levels of theory being able to access different properties. In this context\, we discuss the challenge of determining the band offset at the interface between the semiconductor and metal in semiconductor/superconductor heterostructure devices\, an important parameter for controlling the topological phase. We show how first principles calculations can be used to accurately predict the band offset\, and how this parameter then feeds into larger-scale models. \n\n\n\nAbstract booklet:\n\n\n\nTYC-Student-Day-22-May-24-ScheduleDownload
URL:https://thomasyoungcentre.org/event/tyc-student-day-2024/
CATEGORIES:Main event
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DTSTART;TZID=Europe/London:20240530T130000
DTEND;TZID=Europe/London:20240530T180000
DTSTAMP:20260430T225457
CREATED:20240223T172535Z
LAST-MODIFIED:20240517T104436Z
UID:4900-1717074000-1717092000@thomasyoungcentre.org
SUMMARY:TYC DMFT mini-workshop - Correlations\, Topology\, and Entanglement in Materials
DESCRIPTION:Venue: Bush House SE 2.12  \n\n\n\n\n\n\n\n\n\n\nTYC DMFT mini-workshop – Correlations\, Topology\, and Entanglement in Materials Share on X\n\n\n\n\n\n\n\n\n\n\n\n\nDynamical mean-field theory (DMFT) and its extensions offer a non-perturbative description of electronic correlations\, allowing us to elucidate the nature of the Mott transition and Kondo physics\, to name just a few. With advancing methodologies and algorithms\, we are now able to tackle phenomena beyond (standard) spectral and optical properties of correlated materials. \n\n\n\nIn this mini workshop\, we will delve into the intricate interplay between correlations\, topology and entanglement. Many-body physics can lead to new topological phases\, in addition to challenging the stability of topological signatures (e.g.\, quantized currents) derived for non-interacting systems. In turn\, correlations and entanglement have long been intertwined in quantum information theory. We will hear about topological Mott insulators and recent incursions of entropy measures into the realm of many-body physics\, shedding new light on the correlated electron problem. \n\n\n\n\n\n\n\nPreliminary Agenda13:00-13:50 DMFT for the gifted amateur (Pre-workshop tutorial) – Jan M Tomczak14:00-15:00 Mott insulators with boundary zeros – Giorgio Sangiovanni15:00-15:15 Coffee Break15:15-16:15 Quantum and classical correlations close to a Mott insulator – Giovanni Sordi16:15-16:30 Break16:30-16:50 The Hall conductivity in correlated electron systems — Georg Rohringer16:50-17:10 Axion quasiparticles in magnetic topological insulators\, and their role in detecting dark matter — David J. E. Marsh17:10-17:20 Break17:20-17:40 Topological quantum chemistry from a localised basis set perspective — Emanuele Maggio17:40-18:00 Superconductivity and Mottness in Organic Charge Transfer Materials — Thomas Schäfer \n\n\n\n\n\n\n\nSpeakers \n\n\n\nMott insulators with boundary zeros – Giorgio Sangiovanni\, Universität Würzburg\, GermanyAbstract: In the recent literature\, the concept of topological Mott insulator has been spelled out in quite different ways. Most of the proposed realizations rely either on Hartree-Fock approximations or on appropriately defined auxiliary degrees of freedom. I will discuss a novel\, remarkably simple way of describing a topological Mott insulator without long-range order based on the topological properties of their Green’s function zeros in momentum space. After discussing the fate of the bulk-boundary correspondence in these systems\, I will show how the zeros can be seen as a form of “topological antimatter” with distinctive features associated to the annihilation with conventional topologically protected edge modes. \n\n\n\n\n\n\n\nQuantum and classical correlations close to a Mott insulator – Giovanni Sordi\, Royal Holloway\, University of London\, UKAbstract: Quantum and classical correlations among electrons in interacting systems generate remarkable phases of matter. Quantum information theory provides new concepts\, based on the entanglement\, for characterizing phases of matter and phase transitions in such systems. I’ll show that entanglement-related properties shed new light on the pseudogap and on the strongly correlated superconductivity emerging from a doped Mott insulator. I’ll review recent work on this problem in the context of the two-dimensional Hubbard model at finite temperature\, solved with cluster dynamical mean-field theory and with a focus on key measures of correlations — thermodynamic entropy\, local entropy\, and total mutual information. I’ll show that the unveiled links between quantum and classical correlations provide a unified framework for the phenomenology of hole-doped cuprates and predictions for ultracold atoms loaded in optical lattices. \n\n\n\n\n\n\n\nThe Hall conductivity in correlated electron systems – Georg Rohringer – King’s College London \n\n\n\nThe Hall conductivity describes the response current perpendicular to the direction of an applied electric field which occurs in many-electron systems that are exposed to a transverse magnetic field. It has been found that in lattice systems this quantity is typically quantized and corresponds to a topological invariant of the band structure\, i.e.\, the so-called first Chern number. Strictly speaking\, such an exact correspondence holds only for non-interacting systems at zero temperature and the effect of correlations on the quantized Hall conductivity is still highly unclear. As a first step in this direction\, we have calculated the Hall conductivity in the Hubbard model in a magnetic field by means of dynamical mean field theory (DMFT). Within this approach all purely local correlation effects are included by means of a local self-energy. We find that upon increasing the interaction strength between the particles the size of the quantized plateaus of the Hall conductivity is reduced and eventually vanishes.  \n\n\n\nThis reduction of the Hall conductivity can be explained by a correlation driven shift of spectral weight to the -otherwise gaped- Fermi level which destroys the exact correspondence to the topological invariance and\, hence\, the integer quantum Hall effect. Interestingly\, this mechanism is to a certain extent opposite to the suppression of the normal conductivity in an interacting electron systems which is driven by a transfer of spectral weight away from the Fermi level due to correlations. \n\n\n\n\n\n\n\nAxion quasiparticles in magnetic topological insulators\, and their role in detecting dark matter – David J. E. Marsh – King’s College London \n\n\n\nAn “axion” is a hypothetical fundamental particle that interacts with the electromagnetic Chern-Simons topological term. This term arises in topological insulators (TIs) that preserve inversion\, P\, and time reversal\, T\, symmetry as a manifestation of the topological magneto-electric effect due to Hall conductivity. Magnetic TI’s with broken inversion symmetry allow for the coupling of magnetic excitations to the Chern-Simons term and thus the existence of “axion quasiparticles”. In antiferromagetic TIs\, axion quasiparticles correspond to the longitudinal AF magnon. Candidate materials include Mn2Bi2Te5 and Bi(Fe)2Se3. The axion quasiparticle can be detected by the Kerr rotation effect in optical or by observation of a THz gap due to formation of an axion-polariton in the presence of applied magnetic field. Typical AF energies in the meV range place axion quasiparticles in an interesting resonance band for use as detectors of the fundamental axion particle which may compose the dark matter in our galaxy. \n\n\n\n\n\n\n\nTopological quantum chemistry from a localised basis set perspective – Emanuele Maggio – Scuola Superiore Meridionale\, Napoli\, Italy \n\n\n\nThe identification of topological materials has long been aided by computational discoveries of new phases of matter\, in fact\, to date the experimental contribution has been chiefly to confirm or disprove theoretical predictions concerning specific materials. Among the theoretical tools we can enumerate the calculation of topological invariants\, which is quite computationally demanding\, and for this reason\, it has been integrated with different computational strategies\, such as the evaluation of symmetry indicators\, which may help restrict the palette of candidate materials for the successive evaluation of the topological invariants. \n\n\n\nAmong these\, a clear signature is the presence of a band inversion\, that is the behaviour of a Bloch state in the vicinity of a high symmetry point with respect to a particular symmetry operation\, where the symmetry character is swapped between two Bloch states separated by an energy gap. In general\, this is a telltale sign of a non-trivial topological material since it is not possible to define a global energy dispersion curve with the aid of labels that reflect the local transformation properties of the Bloch state in question. \n\n\n\nThis observation is at the core of the approach in the Topological Quantum Chemistry\, where the search for topological materials fundamentally reduces to the identification of global dispersion relations\, or to the impossibility to find any for a given energy curve. The chief inconvenience with current implementations of this method is that it is reliant on the mapping from plane wave basis functions to localised (Wannier) orbitals. In this contribution\, I am presenting a more cogent computational approach\, where the Bloch states can be constructed analytically starting from Gaussian type orbitals (GTO’s) –a widespread choice of localised basis set for many computational quantum chemistry software packages- hence superseding a computationally capricious step in the general algorithm. \n\n\n\nThanks to the analytic representation of Bloch states for each GTO type\, it is possible to associate a local label to each of them\, compounding the local information (such as orbital type and associated Wyckoff position) with the transformation properties under the symmetry group of the wavevector. Simple considerations about compatibility relations at different k-points allow for the expedite construction of global dispersion curves or\, alternatively\, for the identification of material candidates with a non-trivial topological electronic structure. \n\n\n\n\n\n\n\nSuperconductivity and Mottness in Organic Charge Transfer Materials – Thomas Schäfer – Max Planck Institute for Solid State Research\, Stuttgart\, Germany \n\n\n\nThe phase diagrams of organic superconductors assemble a plethora of fundamental phenomena of strongly correlated systems in two dimensions. We analyze a minimal model for these compounds\, the Hubbard model on an anisotropic triangular lattice\, by means of cutting-edge quantum embedding methods\, respecting the lattice symmetry. We determine the crossover from a Fermi liquid to a Mott insulator by momentum-selective destruction of the Fermi surface reminiscent of a pseudogap. In the immediate vicinity of the metal-insulator crossover we demonstrate the existence of unconventional superconductivity by directly entering the symmetry-broken phase. Our results are in remarkable agreement with experimental phase diagrams of κ-organics for which we motivate future spectroscopic studies of hot and cold spots.
URL:https://thomasyoungcentre.org/event/tyc-dmft-mini-workshop/
CATEGORIES:Main event
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