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Scaling relations, virial theorem, and energy densities for long‐range and short‐range density functionals
Author(s) -
Toulouse Julien,
GoriGiorgi Paola,
Savin Andreas
Publication year - 2005
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.20813
Subject(s) - virial theorem , range (aeronautics) , scaling , coulomb , fermi gas , physics , electron , density functional theory , statistical physics , local density approximation , hybrid functional , quantum mechanics , orbital free density functional theory , mathematics , materials science , geometry , galaxy , composite material
Decomposition of the Coulomb electron–electron interaction into a long‐range and a short‐range part is described within the framework of density functional theory, deriving some scaling relations and the corresponding virial theorem. We study the behavior of the local density approximation in the high‐density limit for the long‐range and the short‐range functionals by carrying out a detailed analysis of the correlation energy of a uniform electron gas interacting via a long‐range‐only electron–electron repulsion. Possible definitions of exchange and correlation energy densities are discussed and clarified with some examples. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006