Electron density scaling - an extension to multi-component density functional theory

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

The theory of density scaling is presented with an extension to multi-component densityfunctional theory. Via density scaling a new Kohn-Sham scheme is constructed.It can be shown that there exists a value of the scaling factor for which the correlationenergy disappears. Therefore exchange energy has to be determined instead of theexchange-correlation energy and it can be calculated very accurately. KLI methodincorporating correlation is proposed.

Original languageEnglish
Title of host publicationTheoretical and Computational Developments in Modern Density Functional Theory
PublisherNova Science Publishers, Inc.
Pages189-199
Number of pages11
ISBN (Print)9781619427792
Publication statusPublished - Oct 1 2012

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Keywords

  • Density
  • Electron
  • Scaling

ASJC Scopus subject areas

  • Dentistry(all)

Cite this

Nagy, A. (2012). Electron density scaling - an extension to multi-component density functional theory. In Theoretical and Computational Developments in Modern Density Functional Theory (pp. 189-199). Nova Science Publishers, Inc..