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Basis functions for electronic structure calculations on spheres

Gill, Peter M. W.; Loos, Pierre-François; Agboola, Davids

Description

We introduce a new basis function (the spherical Gaussian) for electronic structure calculations on spheres of any dimension D. We find general expressions for the one- and two-electron integrals and propose an efficient computational algorithm incorporating the Cauchy-Schwarz bound. Using numerical calculations for the D = 2 case, we show that spherical Gaussians are more efficient than spherical harmonics when the electrons are strongly localized.

CollectionsANU Research Publications
Date published: 2014-12-22
Type: Journal article
URI: http://hdl.handle.net/1885/13971
Source: Journal of Chemical Physics
DOI: 10.1063/1.4903984

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