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

E. Bene, A. 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

Fingerprint

Carrier concentration
Electrons
Angular momentum
cusps
Ground state
quantum numbers
Density functional theory
Numerical methods
angular momentum
theorems
density functional theory
Atoms
ground state
atoms
Grounded Theory

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Determination of the total electron density from its l-shell contribution. / Bene, E.; Nagy, A.

In: Journal of Molecular Structure: THEOCHEM, Vol. 501-502, 28.04.2000, p. 107-113.

Research output: Contribution to journalArticle

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