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Author Strasburger, Krzysztof
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ APPROXIMATIONS ♦ COMPARATIVE EVALUATIONS ♦ CONFIGURATION ♦ CONFINEMENT ♦ CORRELATIONS ♦ EFFICIENCY ♦ ELECTRONIC STRUCTURE ♦ ELECTRONS ♦ FUNCTIONS ♦ SYMMETRY ♦ VARIATIONAL METHODS
Abstract The order of low-energy states of six-electron harmonium is uncertain in the case of strong correlation, which is not a desired situation for the model system being considered for future testing of approximate methods of quantum chemistry. The computational study of these states has been carried out at the frequency parameter ω = 0.01, using the variational method with the basis of symmetry-projected, explicitly correlated Gaussian (ECG) lobe functions. It has revealed that the six-electron harmonium at this confinement strength is an octahedral Wigner molecule, whose order of states is different than in the strong confinement regime and does not agree with the earlier predictions. The results obtained for ω = 0.5 and 10 are consistent with the findings based on the Hund’s rules for the s{sup 2}p{sup 4} electron configuration. Substantial part of the computations has been carried out on the graphical processing units and the efficiency of these devices in calculation of the integrals over ECG functions has been compared with traditional processors.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-06-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 23


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