Calendar of Events
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TYC Symposium: The large system limit: How big can we go in our simulations…?
TYC Symposium: The large system limit: How big can we go in our simulations…?
Large-scale and linear scaling DFT: why we need it, and how we do it - David Bowler, UCL
Atomistic simulations of materials with billions of atomic orbitals - Aires Ferreira, York
Simulating Thousands of Atoms using Linear Scaling BigDFT - Laura Ratcliff, Bristol
Venue: River Room, King's College London, Strand, London WC2R 2LS
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Data Driven Materials Design
Data Driven Materials Design
Data driven materials design is a series of seminars showcasing the latest in machine learning an informatics techniques applied to materials simulation.
Volker Deringer – Oxford
Xia Liang – Imperial
Philipp Schienbein - UCL
Venue: DERI - Digital Environment Research Institute, 67 New Road, London, E1 1HH
Registration: https://www.eventbrite.com/e/data-driven-materials-design-with-volker-deringer-tickets-592291207947
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MMM Hub Software Spotlight: Chemshell
MMM Hub Software Spotlight: Chemshell
To coincide with Thomas Keal’s Inagural Lecture on 27th April 2023, You Lu from STFC has been invited to showcase the capabilities of the ChemShell package from a research perspective, as well as spending time looking at exactly how the code can be efficiently run in practice – in particular multinode jobs on Young.
Venue: ONLINE
https://ucl.zoom.us/j/99746496587?pwd=UUJHeFBzU3p1a0crTEh2T1lrNUFrUT09
Passcode: TYCSWS
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TYC Inaugural Lecture: Thomas Keal – Scaling up computational chemistry: from small molecules to complex systems
TYC Inaugural Lecture: Thomas Keal – Scaling up computational chemistry: from small molecules to complex systems
Michael Buehl, St Andrews - Enzymology in silico
Kakali Sen, STFC - Modelling enzyme reactivity with QM/MM simulations
Xingfan Zhang, UCL - Combining QM/MM with other Theoretical Approaches for A Comprehensive Understanding of CeO2
Keith Butler, QMUL - Scratching the surface: atomistic modelling, chemical heuristics and machine learning for designing interfaces in energy materials
Thomas Keal, STFC/UCL - Scaling up computational chemistry: from small molecules to complex systems
Venue: Ramsay Lecture Theatre, Christopher Ingold Building