Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 117, Issue 1, Pages 40-47Publisher
WILEY
DOI: 10.1002/qua.25312
Keywords
band gaps; exchange potential; Slater potential
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Funding
- 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]
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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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