Virial fragments and the Hohenberg–Kohn functional

Eduardo V. Ludeña, Vladimiro Mujica

Research output: Contribution to journalArticle

Abstract

Starting from the Hohenberg‐Kohn functional we show that when the energy density is given as a function of ρ and ∇ρ, i.e., ξ = ξ(ρ, ∇ρ), the condition ∇ρ · n = 0 (which was found by Bader et al. to define virial fragments), appears as a natural boundary condition for the variation of this functional. We also show that when the energy density includes second order derivatives (∇2 ρ) this condition is necessary but not sufficient to guarantee the vanishing of the variation. The implications of these results are discussed in the context of a density functional theory for virial fragments.

Original languageEnglish
Pages (from-to)927-935
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume21
Issue number5
DOIs
Publication statusPublished - 1982

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Density functional theory
flux density
fragments
Boundary conditions
Derivatives
boundary conditions
density functional theory

ASJC Scopus subject areas

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

Cite this

Virial fragments and the Hohenberg–Kohn functional. / Ludeña, Eduardo V.; Mujica, Vladimiro.

In: International Journal of Quantum Chemistry, Vol. 21, No. 5, 1982, p. 927-935.

Research output: Contribution to journalArticle

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