Venue: Join Zoom Meeting https://ucl.zoom.us/j/99746496587?pwd=UUJHeFBzU3p1a0crTEh2T1lrNUFrUT09 Meeting ID: 997 4649 6587 Passcode: TYCSWS Contact: George BoothEmail:  george.booth@kcl.ac.uk In the second of the MMM Hub/TYC 'Software Spotlight' event series, we will be looking at the ONETEP package for linear-scaling density functional theory calculations with controllable accuracy. The favourable scaling of this package has allowed it to be pushed […]

Jeremy Schmit - Kansas State University Thomas Michaels - UCL (previously ETHZ, Cambridge, Harvard) Jerelle Joseph - University of Cambridge Time:   15:00 BST Venue: Zoom Contact:  Andela Saric Email:  tyc-administrator@ucl.ac.uk

The online Moiré-Twistronics workshop is dedicated to recent developments in theory and experiments on twisted bilayer materials. The 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. Workshop attendance is free of charge. Programme BST UK Time  […]

This virtual conference brings together researchers working in all aspects of theory and simulation of materials and molecular systems and is jointly organised by the UK’s Materials and Molecular Modelling Hub, the Thomas Young Centre, CCP9, CCP5, CCPBioSim, the Materials Chemistry Consortium and the UK Car-Parrinello Consortium. The conference will cover topics including, but not […]

Virtual Edition (New Users) Discovering quantum-mechanical simulations with CRYSTAL Directors: S. Casassa - A. Erba - N.M. Harrison - G. Mallia https://www.imperial.ac.uk/mssc/mssc2021/ The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Theoretical Chemistry Group of the University of Torino, in collaboration with the Computational Materials Science Group of the […]

The TYC is looking forward to welcoming new PhD students to our centre, from across the four London colleges.  It is a brilliant opportunity to meet your peers (virtually), and to hear about the fantastic benefits of being affiliated to this active and exciting institute.  We will hear from our Interest Group Leaders about the […]

The Thomas Young Centre (TYC) is a dynamic and interdisciplinary alliance of London researchers operating at the forefront of science to address the challenges of society and industry through the theory and simulation of materials and molecules, or materials and molecular modelling. The TYC is made up of around 100 research groups from four London […]

A description of the electronic excitations in materials and molecules is central to understanding the key optical, transport and reactive properties. While density functional theory often describes ground state energetics to reasonable accuracy, it will often more qualitatively fail in its description of these excitations, and therefore methodological development which can go beyond DFT is […]

Atomic Espionage: Understanding the structure of materials using Computational and Experimental NMR

Photoionization and vibronic properties of isolated colour centres in diamond from first principles-calculations - Audrius Alkauskas, FTMC Lithuania ~

Deterministically implanted defects in semiconductors for quantum gates and quantum simulation - Andrew Fisher, UCL ~

Theoretical magneto-optical spectroscopy for solid state defect quantum bits - Adam Gali, Budapest