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

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

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

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

Mustafa Abbas, visitor of Alex Shluger and Sir Richard Catlow, talking about the challenges of research at his university in Sudan.

Venue: UCL Physics E3/7

Peter Cummings, Heriot-Watt University

Venue: G20, Department of Materials, Imperial College London

Prof. Akira Kusaba from Kyushu University, Japan

Prof. Akira Kusaba from Kyushu University, Japan

Venue: Jeremy Bentham Room, Wilkins Building, University College London

Prof. Akira Kusaba from Kyushu University, Japan

Room RODH 617 – Sargent Center Seminar room, Imperial 

Join Zoom Meeting

https://ucl.zoom.us/j/96878861727

Meeting ID: 968 7886 1727