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The role of occupation numbers in HKS theory
Author(s) -
Harris 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.560160821
Subject(s) - multiplet , consistency (knowledge bases) , fermi gamma ray space telescope , physics , type (biology) , statistical physics , quantum mechanics , mathematics , geometry , spectral line , geology , paleontology
The role of the occupation numbers for the density in calculations of the Hohenberg‐Kohn‐Sham or Hartree‐Fock‐Slater type is discussed in detail, with particular reference to multiplet problems. It is argued that, in general, fractional occupations should not be used even when holes exist below the Fermi level in the solution of the self‐consistency equations.