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Research project

Excitations in Complex Environments: Multiphysics embedding for large scale electronic structure

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]

Collaborating research institutes, centres and groups

Research outputs

Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
Jacek Dziedzic, James C Womack, Rozh Ali & Chris-Kriton Skylaris, 2021, The Journal of Chemical Physics, 155(22)
DOI: 10.1063/5.0067781
Type: article
Intercalation voltages for spinel LixMn2O4 (0≤x≤2) cathode materials: Calibration of calculations with the ONETEP linear-scaling DFT code
Raesibe S. Ledwaba, James C. Womack, Chris-Kriton Skylaris & Phuti E. Ngoepe, 2021, Materials Today Communications, 27
DOI: 10.1016/j.mtcomm.2021.102380
Type: article
Atom-projected and angular momentum resolved density of states in the ONETEP code
Jolyon Aarons, Lucas Garcia Verga, Nicholas D.M. Hine & Chris-Kriton Skylaris, 2019, Electronic Structure
DOI: 10.1088/2516-1075/ab34f5
Type: article