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Title: Basis functions for electronic structure calculations on spheres

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.
Authors:
; ;  [1]
  1. Research School of Chemistry, Australian National University, Canberra, ACT 2601 (Australia)
Publication Date:
OSTI Identifier:
22415401
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; ELECTRONIC STRUCTURE; ELECTRONS; GAUSS FUNCTION; INTEGRALS; SPHERES; SPHERICAL CONFIGURATION; SPHERICAL HARMONICS