title: Basis functions for electronic structure calculations on spheres.
abstract: 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.
authors.affiliation: Research School of Chemistry, Australian National University, Canberra, ACT 2601, Australia.
authors.forename: Peter M W
authors.initials: PM
authors.lastname: Gill
authors.affiliation: Research School of Chemistry, Australian National University, Canberra, ACT 2601, Australia.
authors.forename: Pierre-François
authors.initials: PF
authors.lastname: Loos
authors.affiliation: Research School of Chemistry, Australian National University, Canberra, ACT 2601, Australia.
authors.forename: Davids
authors.initials: D
authors.lastname: Agboola