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

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

Research output: Contribution to journalArticle

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
Pages (from-to)77-91
Number of pages15
JournalAdvances in Quantum Chemistry
Volume36
Issue numberC
DOIs
Publication statusPublished - 1999

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functionals
flux density
Electrons
electrons
Electrostatics
energy transfer
Ions
electrostatics
scaling
Atoms
Molecules
nuclei
atoms
molecules
ions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density. / Liu, Shubin; Proft, Frank De; Nagy, A.; Parr, Robert G.

In: Advances in Quantum Chemistry, Vol. 36, No. C, 1999, p. 77-91.

Research output: Contribution to journalArticle

Liu, Shubin ; Proft, Frank De ; Nagy, A. ; Parr, Robert G. / Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density. In: Advances in Quantum Chemistry. 1999 ; Vol. 36, No. C. pp. 77-91.
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