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The local orbital energy and density functional theory
Author(s) -
Pearson Ralph G.,
Palke William E.
Publication year - 1990
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.560370109
Subject(s) - wave function , energy (signal processing) , density functional theory , function (biology) , physics , hartree–fock method , variance (accounting) , total energy , quantum mechanics , atomic physics , mathematical physics , statistical physics , psychology , accounting , displacement (psychology) , evolutionary biology , business , psychotherapist , biology
From the viewpoint of density functional theory, an expression is derived which improves the average energy of a trial density. Applications to atoms and molecules are made using wave function methods and are based on properties of the variance, which is defined as \documentclass{article}\pagestyle{empty}\begin{document}$ (\overline {\varepsilon ^2 } - (\overline \varepsilon)^2)^{1/2} $\end{document} , where ϵ is the local orbital energy. Calculated results for both Hartree‐Fock and correlated wave functions are quite encouraging.