The local orbital energy and density functional theory

✍ Scribed by Ralph G. Pearson; William E. Palke

• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 398 KB
• Volume: 37
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560370109

✦ Synopsis

Abstract

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.