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 language | English |
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Article number | 244102 |
Journal | Journal of Chemical Physics |
Volume | 141 |
Issue number | 24 |
DOIs | |
Publication status | Published - 28 Dec 2014 |