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Research project

EP/G055882/1 - ONETEP - 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

Electrostatic interactions in finite systems treated with periodic boundary conditions: application to linear-scaling density functional theory
Nicholas D.M. Hine, Jacek Dziedzic, Peter D. Haynes & Chris-Kriton Skylaris, 2011, The Journal of Chemical Physics, 135(20), 204103-[17pp]
DOI: 10.1063/1.3662863
Type: article
Minimal parameter implicit solvent model for ab initio electronic-structure calculations
J. Dziedzic, H. H. Helal, C.-K. Skylaris, A. A. Mostofi & M. C. Payne, 2011, Europhysics Letters, 95(4), 43001
DOI: 10.1209/0295-5075/95/43001
Type: article