Density scaling and virial theorem

Research output: Contribution to journalArticle

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Abstract

The virial theorem, the Levy-Perdew relation and the differential virial theorem are derived for density-scaled Kohn-Sham systems. Earlier it was shown that there exists a value of the scaling factor for which the correlation energy disappears and we should treat only exchange for which a simple approximation was proposed. The new Levy-Perdew relation is applied to judge the quality of this approximation.

Original languageEnglish
Pages (from-to)1839-1842
Number of pages4
JournalMolecular Physics
Volume113
Issue number13-14
DOIs
Publication statusPublished - Jul 18 2015

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virial theorem
theorems
scaling
approximation
energy

Keywords

  • density functional theory
  • endohedral fullerenes
  • exchange coupling
  • lanthanide ions
  • ligand field theory
  • numeric experiments

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Biophysics
  • Molecular Biology

Cite this

Density scaling and virial theorem. / Nagy, A.

In: Molecular Physics, Vol. 113, No. 13-14, 18.07.2015, p. 1839-1842.

Research output: Contribution to journalArticle

Nagy, A. / Density scaling and virial theorem. In: Molecular Physics. 2015 ; Vol. 113, No. 13-14. pp. 1839-1842.
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