Premium
A simple model for the S later exchange potential and its performance for solids
Author(s) -
Finzel Kati,
Baranov Alexey I.
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25312
Subject(s) - formalism (music) , van der waals force , ionic bonding , chemistry , simple (philosophy) , kohn–sham equations , statistical physics , density functional theory , computational chemistry , quantum mechanics , atomic physics , molecular physics , physics , molecule , ion , epistemology , visual arts , art , musical , philosophy
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.