Determination of the total electron density from its l-shell contribution

E. Bene, Á Nagy

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

In the density functional theory of the ground state of central field atoms a 'cusp-relation' for the l-shell contribution to the electron density characterized by an arbitrary angular momentum quantum number l is derived. Based on a theorem of Theophilou, a numerical method is proposed for the construction of the total electron density in the knowledge of the Kohn-Sham l-state density. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)107-113
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume501-502
DOIs
Publication statusPublished - Apr 28 2000

Keywords

  • Cusp-relation for the Kohn-Sham l-state density
  • Density functional theory
  • Total electron density

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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