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Research project

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

Staff

Lead researcher

Professor Chris Skylaris

Professor of Computational Chemistry

Research interests

  • the computational study of chemical processes, especially in problems involving nanostructures and biological molecules. 

Research outputs

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
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
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
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
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