Generalized local density approximation in an inhomogeneous electron liquid

T. Gál, Á Nagy, N. H. March

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

A differential equation relating an unknown, but local, function of ground-state electron density ρ, say S(ρ), is shown first to have an analytical solution for S(r) in terms of ρ(r) for spherically symmetric systems. For closed shell atoms Kr and Xe, S(r) and S(ρ) over the density range 0 < ρ < ρ(r = 0) are plotted and examined. S(r) has a roughly monotonically decreasing behaviour with small additional features reflecting electronic shell structure. The general shape of S(ρ) is also found to be the same for these atoms, use of which is made to present an approach to the non-relativistic limit of large numbers of electrons via these closed shell atoms. Relaxing spherical symmetry, it is proposed that the resulting partial differential equation should be powerful enough to describe the ground-state electron density in neutral homonuclear molecules and clusters for large number of electrons.

Original languageEnglish
Pages (from-to)641-648
Number of pages8
JournalPhysics and Chemistry of Liquids
Volume37
Issue number6
DOIs
Publication statusPublished - Jan 1 1999

Keywords

  • Inhomogeneous electron liquid
  • Thomas-Fermi theory

ASJC Scopus subject areas

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

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