English

Basis functions for electronic structure calculations on spheres

Chemical Physics 2015-06-09 v1 Other Condensed Matter Strongly Correlated Electrons

Abstract

We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension DD. 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=2D = 2 case, we show that spherical gaussians are more efficient than spherical harmonics when the electrons are strongly localized.

Keywords

Cite

@article{arxiv.1412.0702,
  title  = {Basis functions for electronic structure calculations on spheres},
  author = {Peter M. W. Gill and Pierre-François Loos and Davids Agboola},
  journal= {arXiv preprint arXiv:1412.0702},
  year   = {2015}
}

Comments

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

R2 v1 2026-06-22T07:17:33.875Z