Localization maps by orbital partitioning of the electron density

P. Surján, János Pipek, Béla Paizs

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We define a localization measure for one-determinantal wave-functions based on the partitioning of the total electron density to orbital contributions. The set of occupied orbitals is the more localized the fewer terms are necessary to describe the total density. This measure varies from point to point in space which leads to characteristic localization maps for molecules.

Original languageEnglish
Pages (from-to)379-389
Number of pages11
JournalTheoretica Chimica Acta
Volume86
Issue number5
DOIs
Publication statusPublished - Oct 1993

Fingerprint

Wave functions
Carrier concentration
Electrons
orbitals
Molecules
wave functions
molecules

Keywords

  • Electron density
  • Localization maps
  • Orbital partitioning

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Localization maps by orbital partitioning of the electron density. / Surján, P.; Pipek, János; Paizs, Béla.

In: Theoretica Chimica Acta, Vol. 86, No. 5, 10.1993, p. 379-389.

Research output: Contribution to journalArticle

Surján, P. ; Pipek, János ; Paizs, Béla. / Localization maps by orbital partitioning of the electron density. In: Theoretica Chimica Acta. 1993 ; Vol. 86, No. 5. pp. 379-389.
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