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