Kinetic and exchange energy related non-locally in Hartree-Fock theory of an inhomogeneous electron liquid

N. H. March, Zs Jánosfalvi, Á Nagy, S. Suhai

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Abstract

Using a non-local exchange kernel X(r, r) defined earlier by March and Santamaria, Hartree-Fock theory is shown to yield an exact relation for the kinetic energy density t(r). This involves X(r, r) and its low-order gradients with respect to r. Explicit limiting results then emerge for t at large r. A two-level example applicable to either the Be atom or the diatomic heteronuclear molecule LiH confirms the general relation between t(r) and X(r, r) presented here.

Original languageEnglish
Pages (from-to)493-499
Number of pages7
JournalPhysics and Chemistry of Liquids
Volume44
Issue number5
DOIs
Publication statusPublished - Oct 1 2006

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Keywords

  • Hartree-Fock theory
  • Inhomogeneous electron liquid
  • Kinetic and exchange properties

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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