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Title: The weak-correlation limits of few-electron harmonium atoms

The weak-correlation asymptotics of electronic properties of harmonium atoms comprising up to four electrons are investigated. In particular, closed-form expressions are derived for the first- and second-order contributions to the Hartree-Fock and correlation energies of eight electronic states that include three singlets, one doublet, two triplets, one quartet, and one quintet, six of which are singly determinantal and two are multi-determinantal. This diversity of states offers a much richer set of benchmarking tools for calibration of approximate electron-correlation methods than the previously published data. The availability of the computed energy contributions due to individual spinorbitals and their pairs present in the dominant Slater determinants further enhances the utility of these benchmarks.
Authors:
 [1]
  1. Institute of Physics, University of Szczecin, Wielkopolska 15, 70-451 Szczecin, Poland and Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Str. 38, D-01187 Dresden (Germany)
Publication Date:
OSTI Identifier:
22253844
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 22; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ELECTRON CORRELATION; ELECTRONS; HARTREE-FOCK METHOD; SLATER METHOD