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Localised spherical-wave basis set for O(N) total-energy
P.D. Haynes - M.C. Payne
Theory of Condensed Matter, Cavendish Laboratory, Madingley
Road, Cambridge, CB3 0HE, U.K.
We consider a localised spherical-wave basis set suitable for O(N)
total-energy pseudopotential calculations. The basis set is
conveniently truncated using a single parameter, the kinetic energy
cut-off used with the plane-wave basis. We present analytic results
for the overlap integrals between any two basis functions centred on
different sites, as well as for the kinetic energy matrix-elements
which can therefore be evaluated accurately in real-space. A method
for analytically performing the projection of the basis states onto
angular-momentum states required for the use of non-local
pseudopotentials is also presented.
PACS numbers: 71.10.+x, 71.20.Ad