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Modeling exact exchange potential in spherically confined atoms

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

Contract grant sponsor: Spanish Ministerio de Econom ıa y Competitividad (grant CTQ2014-54306-P) and the Generalitat de Catalunya (grant 2014SGR931)

info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/

Wiley

Manager: Ministerio de Economía y Competitividad (Espanya)
Author: Vyboishchikov, Sergei F.
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
Contract grant sponsor: Spanish Ministerio de Econom ıa y Competitividad (grant CTQ2014-54306-P) and the Generalitat de Catalunya (grant 2014SGR931)
Format: application/pdf
Document access: http://hdl.handle.net/10256/13166
Language: eng
Publisher: Wiley
Collection: info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24040
info:eu-repo/semantics/altIdentifier/issn/0192-8651
info:eu-repo/semantics/altIdentifier/eissn/1096-987X
Is part of: info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/
Rights: Tots els drets reservats
Subject: Funcional de densitat, Teoria del
Density functionals
Hartree-Fok, Mètode de
Hartree–Fock method
Quàntums, Teoria dels
Quantum theory
Title: Modeling exact exchange potential in spherically confined atoms
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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