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: C.Skylaris@soton.ac.uk

Research outputs

The ONETEP linear-scaling density functional theory program

Joseph C.A. Prentice, Jolyon Aarons, James C. Womack, Alice E.A. Allen, Lampros Andrinopoulos, Lucian Anton, Robert A. Bell, Arihant Bhandari, Gabriel A. Bramley, Robert J. Charlton, Rebecca J. Clements, Daniel J. Cole, Gabriel Constantinescu, Fabiano Corsetti, Simon M.M. Dubois, Kevin K.B. Duff, José María Escartín, Andrea Greco, Quintin Hill, Louis P. Lee, Edward Linscott, David D. O'Regan, Maximillian J.S. Phipps, Laura E. Ratcliff, Álvaro Ruiz Serrano, Edward W. Tait, Gilberto Teobaldi, Valerio Vitale, Nelson Yeung, Tim J. Zuehlsdorff, Jacek Dziedzic, Peter D. Haynes, Nicholas D.M. Hine, Arash A. Mostofi, Mike C. Payne & Chris Kriton Skylaris, 2020, The Journal of Chemical Physics, 152(17)

DOI: 10.1063/5.0004445

Type: article

Large-scale density functional theory transition state searching in enzymes

Greg Lever, Daniel J. Cole, Richard Lonsdale, Kara E. Ranaghan, David J. Wales, Adrian J. Mulholland, Chris-Kriton Skylaris & Mike C. Payne, 2014, The Journal of Physical Chemistry Letters, 5(21), 3614-3619

DOI: 10.1021/jz5018703

Type: article

Variationally localized search direction method for constrained optimization of non-orthogonal, localized orbitals in electronic structure calculations

Álvaro Ruiz-Serrano & Chris-Kriton Skylaris, 2013, The Journal of Chemical Physics, 139(16), 164110

DOI: 10.1063/1.4826164

Type: article

A variational method for density functional theory calculations on metallic systems with thousands of atoms

A. Ruiz-Serrano & C.-K. Skylaris, 2013, The Journal of Chemical Physics, 139(5), 54107

DOI: 10.1063/1.4817001

Type: article

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies

S.J. Fox, Chris Pittock, C.S. Tautermann, T. Fox, C. Christ, N.O.J. Malcolm, J. W. Essex & C.-K. Skylaris, 2013, The Journal of Physical Chemistry B, 117(32), 9478-9485

DOI: 10.1021/jp404518r

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

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