Journal of Physics A: Mathematical and Theoretical 43, 465205 (2010)

Truncated spherical-wave basis set for first-principles pseudopotential calculations

B. Monserrat and P. D. Haynes

Department of Physics, Blackett Laboratory, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom


Analytic results for two- and three-centre integrals are derived for the truncated spherical-wave basis set designed for first-principles pseudopotential calculations within density-functional theory. These allow the overlap, kinetic energy and non-local pseudopotential matrix elements to be calculated efficiently and accurately. In particular, the scaling of the computational effort with maximum angular momentum component is dramatically improved and the projection method takes full account of the discontinuities in the basis functions arising from their localisation within spherical regions.


Last updated: 7 October 2010