Journal of Chemical Physics 127, 164712 (2007)

Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon

Chris-Kriton Skylaris1 and Peter D. Haynes2

1School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK
2Thomas Young Centre, Imperial College London, Exhibition Road, London SW7 2AZ, UK

Linear-scaling methods for density functional theory promise to revolutionize the scope and scale of first-principles quantum mechanical calculations. Crystalline silicon has been the system of choice for exploratory tests of such methods in the literature, yet attempts at quantitative comparisons under linear-scaling conditions with traditional methods or experimental results have not been forthcoming. A detailed study using the ONETEP code is reported here, demonstrating for the first time that plane wave accuracy can be achieved in linear-scaling calculations on periodic systems.

Last updated: 5 August 2010