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

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

Research output: Article

1 Citation (Scopus)

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 - okt. 2006

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diatomic molecules
Kinetic energy
flux density
kinetic energy
Atoms
gradients
Molecules
Kinetics
Electrons
Liquids
liquids
atoms
electrons

ASJC Scopus subject areas

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

Cite this

Kinetic and exchange energy related non-locally in Hartree-Fock theory of an inhomogeneous electron liquid. / March, N. H.; Jánosfalvi, Zs; Nagy, A.; Suhai, S.

In: Physics and Chemistry of Liquids, Vol. 44, No. 5, 10.2006, p. 493-499.

Research output: Article

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AB - 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.

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