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  A simple model for the Slater exchange potential and its performance for solids

Finzel, K., & Baranov, A. I. (2017). A simple model for the Slater exchange potential and its performance for solids. International Journal of Quantum Chemistry, 117(1), 40-47. doi:10.1002/qua.25312.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-2F43-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0000-6E14-F
Genre: Journal Article

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 Creators:
Finzel, Kati1, Author
Baranov, Alexey I.2, Author              
Affiliations:
1External Organizations, ou_persistent22              
2Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              

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 Abstract: 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.

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Language(s): eng - English
 Dates: 2017-01-162017-01-16
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000388601500006
DOI: 10.1002/qua.25312
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Title: International Journal of Quantum Chemistry
  Other : Int. J. Quantum Chem.
Source Genre: Journal
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Publ. Info: New York : John Wiley & Sons, Inc.
Pages: - Volume / Issue: 117 (1) Sequence Number: - Start / End Page: 40 - 47 Identifier: ISSN: 0020-7608
CoNE: /journals/resource/954925407745