Local expansion of N-representable one-particle density matrices yielding a prescribed electron density

János Pipek, Szilvia Nagy

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

In density functional approaches the basic interest is to create density matrices resulting in a one-electron density function. It is shown that the tool of multiresolution analysis using localized scaling functions leads to a natural representation of density operators and electron densities at any resolution level. Thus, a method for finding the expansion coefficients of the one-particle density matrix using density data only is developed.

Original languageEnglish
Pages (from-to)8257-8265
Number of pages9
JournalJournal of Chemical Physics
Volume119
Issue number16
DOIs
Publication statusPublished - Oct 22 2003

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Carrier concentration
Multiresolution analysis
expansion
Probability density function
Mathematical operators
scaling
operators
coefficients

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Local expansion of N-representable one-particle density matrices yielding a prescribed electron density. / Pipek, János; Nagy, Szilvia.

In: Journal of Chemical Physics, Vol. 119, No. 16, 22.10.2003, p. 8257-8265.

Research output: Contribution to journalArticle

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