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Research project

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

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. 

Collaborating research institutes, centres and groups

Computational Systems Chemistry

Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems.

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
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