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Research project

EP/F038038/1 - Support for the UK Car-Parrinello Consortium - Skylaris

Staff

Lead researchers

Professor Chris Skylaris

Professor of Computational Chemistry

Research interests

  • Development of large-scale electronic structure methods, based on Density Functional Theory within the ONETEP program (onetep.org)
  • Development of atomistic and multiscale simulation methods for materials using quantum and classical methods, and machine-learned potentials
  • Application of these simulation methods to discover advanced materials in technologically relevant problems such as batteries, hydrogen fuel cells and drud optimisation
Connect with Chris

Email: [email protected]

Research outputs

Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules
Stephen J. Fox, Chris Pittock, Thomas Fox, Christofer S. Tautermann, Noj Malcolm & Chris-Kriton Skylaris, 2011, The Journal of Chemical Physics, 135(22), 224107-[13pp]
DOI: 10.1063/1.3665893
Type: article
Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals
Nicholas Hine, Mark Robinson, Peter Haynes, Chris-Kriton Skylaris, Mike Payne & Arash Mostofi, 2011, Physical Review B, 83(19), 195102-[10 pages]
DOI: 10.1103/PhysRevB.83.195102
Type: article
Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP
N.D.M. Hine, P.D. Haynes, A.A. Mostofi, C-K. Skylaris & M.C. Payne, 2009, Computer Physics Communications, 180(7), 1041-1053
DOI: 10.1016/j.cpc.2008.12.023
Type: article
Large-scale first principles and tight-binding density functional theory calculations on hydrogen-passivated silicon nanorods
Nicholas Zonias, Pavlos Lagoudakis & Chris-Kriton Skylaris, 2009, Journal of Physics: Condensed Matter, 22(2), 025303-[10pp]
DOI: 10.1088/0953-8984/22/2/025303
Type: article