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Minimum principles for the thomas–fermi–dirac density
Author(s) -
Goodisman J.,
Yonei K.
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.560090811
Subject(s) - fermi energy , fermi–dirac statistics , physics , thomas–fermi model , dirac (video compression format) , condensed matter physics , quantum mechanics , fermi gamma ray space telescope , boundary (topology) , density of states , fermi gas , electron , mathematics , mathematical analysis , neutrino
For an atomic or molecular system we consider the evaluation of the Thomas–Fermi–Dirac energy functional using an electron density whose value and bounding surfaces differ by small amounts from those of the exact Thomas–Fermi–Dirac electron density. The resulting energy is shown necessarily to be higher than the true Thomas–Fermi–Dirac energy. If the displacement of the boundary is not small, the conclusion still holds as long as the boundary of the approximate density lies everywhere outside that of the exact density.