Spin virial theorem in the density functional theory

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The spin virial theorem is derived in the density functional theory. The theorem establishes a relation between the differences of spin‐up and ‐down kinetic and potential energies. The theorem is useful for checking the accuracy of spin orbitals. As an illustration, the example of the Xα method is studied. © 1994 John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)353-361
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume49
Issue number4
DOIs
Publication statusPublished - 1994

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virial theorem
Potential energy
Kinetic energy
Density functional theory
theorems
density functional theory
kinetic energy
potential energy
orbitals

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Spin virial theorem in the density functional theory. / Nagy, A.

In: International Journal of Quantum Chemistry, Vol. 49, No. 4, 1994, p. 353-361.

Research output: Contribution to journalArticle

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