Basis functions for electronic structure calculations on spheres

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

doi:10.1063/1.4903984

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arXiv · 1412.0702

Basis functions for electronic structure calculations on spheres

Peter M. W. Gill·Pierre-François Loos·Davids Agboola

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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.

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Peter M. W. Gill, Pierre-François Loos, Davids Agboola. 2014-12-01. Basis functions for electronic structure calculations on spheres. https://doi.org/10.1063/1.4903984

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