Modeling exact exchange potential in spherically confined atoms |
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Authors: | Sergei F. Vyboishchikov |
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Affiliation: | Departament de Química, Institut de Química Computacional i Catàlisi, Universitat de Girona, Girona, Spain |
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Abstract: | In this work, local exchange potentials corresponding to the Hartree–Fock (HF) electron density have been obtained using the Zhao–Morrison–Parr method for a number of closed‐shell confined atoms and ions. The exchange potentials obtained and the resulting density were compared with those given by the Becke–Johnson (BJ) model potential. It is demonstrated that introducing a scaling factor to the BJ potential allows improving the quality of the resulting density. The optimum scaling factor increases with decreasing confinement radius. The performance of Karasiev and Ludeña's SCα‐LDA method as well as of the Becke‐88 exchange potential for reproducing the HF electron densities in confined atoms has been also examined. © 2015 Wiley Periodicals, Inc. |
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Keywords: | confined atoms density‐functional theory electron density Hartree– Fock theory exact exchange |
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