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| Ministerio de EconomÃa y Competitividad (Espanya) | |
| Vyboishchikov, Sergei F. | |
| 2015 October 15 | |
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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) |
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| application/pdf | |
| http://hdl.handle.net/10256/13166 | |
| eng | |
| Wiley | |
|
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 |
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| 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/ | |
| Tots els drets reservats | |
|
Funcional de densitat, Teoria del
Density functionals Hartree-Fok, Mètode de Hartree–Fock method Quà ntums, Teoria dels Quantum theory |
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| Modeling exact exchange potential in spherically confined atoms | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
