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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

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