Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density

Shubin Liu, Frank De Proft, Agnes Nagy, Robert G. Parr

Research output: Chapter in Book/Report/Conference proceedingChapter

15 Citations (Scopus)

Abstract

In a recent publication [R.G. Parr and S. Liu, Chem. Phys. Lett. 267, 164(1997)], it has been argued that the total electron-electron repulsion energy density functional Veetp] can be expressed as a sum of functionals homogeneous of degrees one and two, with respect to density scaling. In this paper, starting from the Levy-Perdew virial relation, we demonstrate that one of the components of Vee[ρ], the exchange energy density functional Ex[ρ], can be expressed reasonably well in this way in a simple form. Namely, Ex[ρ] can be expressed as a linear combination of the classical electron-electron repulsion J[ρ] and the various electrostatic potentials at nuclei due to the electrons. Numerical tests are made for atoms, ions, and a few molecules. Good agreement between the accurate and the estimated exchange energies is observed.

Original languageEnglish
Title of host publicationAdvances in Quantum Chemistry
PublisherAcademic Press Inc.
Pages77-91
Number of pages15
EditionC
DOIs
Publication statusPublished - Jan 1 2000

Publication series

NameAdvances in Quantum Chemistry
NumberC
Volume36
ISSN (Print)0065-3276

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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    Liu, S., Proft, F. D., Nagy, A., & Parr, R. G. (2000). Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density. In Advances in Quantum Chemistry (C ed., pp. 77-91). (Advances in Quantum Chemistry; Vol. 36, No. C). Academic Press Inc.. https://doi.org/10.1016/S0065-3276(08)60479-7