Basis functions for electronic structure calculations on spheres

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

doi:10.1063/1.4903984

Basis functions for electronic structure calculations on spheres

J Chem Phys. 2014 Dec 28;141(24):244102. doi: 10.1063/1.4903984.

Authors

Peter M W Gill¹, Pierre-François Loos¹, Davids Agboola¹

Affiliation

¹ Research School of Chemistry, Australian National University, Canberra, ACT 2601, Australia.

PMID: 25554128
DOI: 10.1063/1.4903984

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.