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 general expressions for the one and twoelectron integrals and propose an efficient computational algorithm incorporating the CauchySchwarz 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.
 Publication:

Journal of Chemical Physics
 Pub Date:
 December 2014
 DOI:
 10.1063/1.4903984
 arXiv:
 arXiv:1412.0702
 Bibcode:
 2014JChPh.141x4102G
 Keywords:

 Physics  Chemical Physics;
 Condensed Matter  Other Condensed Matter;
 Condensed Matter  Strongly Correlated Electrons
 EPrint:
 11 pages, 1 figure, accepted for publication in the Journal of Chemical Physics