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 . 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 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