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A simple model for the Slater exchange potential and its performance for solids
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Max Planck Institute Chemistry Phys Solids, Germany.
2017 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 117, no 1, 40-47 p.Article in journal (Refereed) Published
Abstract [en]

A simple local model for the Slater exchange potential is determined by least square fit procedure from Hartree-Fock (HF) atomic data. Since the Slater potential is the exact exchange potential yielding HF electron density from Levy-Perdew-Sahni density functional formalism (Levy et al., Phys. Rev. A 1984, 30, 2745), the derived local potential is significantly more negative than the conventional local density approximation. On the set of 22 ionic, covalent and van der Waals solids including strongly correlated transition metal oxides, it has been demonstrated, that this simple model potential is capable of reproducing the band gaps nearly as good as popular meta GGA potentials in close agreement with experimental values.

Place, publisher, year, edition, pages
WILEY-BLACKWELL , 2017. Vol. 117, no 1, 40-47 p.
Keyword [en]
band gaps; exchange potential; Slater potential
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-133370DOI: 10.1002/qua.25312ISI: 000388601500006OAI: oai:DiVA.org:liu-133370DiVA: diva2:1060097
Note

Funding Agencies|Alexander von Humboldt foundation; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; Deutsche Forschungsgemeinschaft [DFG BA-4911/1-1]

Available from: 2016-12-27 Created: 2016-12-22 Last updated: 2016-12-27

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