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 \alert{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.

11 pages, 1 figure, accepted for publication in the Journal of Chemical Physics

References in corpus (4)

• Two electrons on a hypersphere: a quasi-exactly solvable model
• Ground state of two electrons on a sphere
• Excited states of spherium
• Uniform electron gases