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A simple model for ...
A simple model for the Slater exchange potential and its performance for solids
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- Finzel, Kati (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Baranov, Alexey I. (författare)
- Max Planck Institute Chemistry Phys Solids, Germany
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(creator_code:org_t)
- 2016-10-24
- 2017
- Engelska.
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Ingår i: International Journal of Quantum Chemistry. - : WILEY-BLACKWELL. - 0020-7608 .- 1097-461X. ; 117:1, s. 40-47
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- band gaps; exchange potential; Slater potential
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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