Basis functions for electronic structure calculations on spheres

Peter M.W. Gill, Pierre François Loos*, Davids Agboola

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    6 Citations (Scopus)

    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.

    Original languageEnglish
    Article number244102
    JournalJournal of Chemical Physics
    Volume141
    Issue number24
    DOIs
    Publication statusPublished - 28 Dec 2014

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