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Density functionals beyond the local density approximation
Author(s) -
Sham L. J.
Publication year - 2009
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.560280845
Subject(s) - coulomb , series (stratigraphy) , discontinuity (linguistics) , local density approximation , statistical physics , perturbation theory (quantum mechanics) , physics , work (physics) , perturbation (astronomy) , semiconductor , quantum mechanics , density functional theory , mathematics , mathematical analysis , paleontology , biology , electron
Abstract A series of recent work done in collaboration with Schluter and Lannoo is reviewed here. Exact expressions of the density functionals of the exchange‐correlation energy and potential are given in perturbation series of the Coulomb interaction. For insulators, the exchange‐correlation potential has an interesting discontinuity which gives an important contribution to the band gap. Computational results for a model semiconductor are discussed.