Integral and regional virial theorems in density functional theory

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Abstract

Integral forms of the virial theorem in the density functional theory are derived. A relationship between the orbital energy sum and the integral of the pressure is studied. A new form of the regional virial theorem and the regional analogue of the Levy-Perdew relation are obtained. Local density approximation to the regional virial theorem is presented.

Original languageEnglish
Pages (from-to)251-258
Number of pages8
JournalProceedings of the Indian Academy of Sciences - Chemical Sciences
Volume106
Issue number2
DOIs
Publication statusPublished - Apr 1 1994

Keywords

  • Density-functional theory
  • orbital energysum
  • pressure
  • regional virial theorem
  • virial theorem

ASJC Scopus subject areas

  • Chemistry(all)

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