A method to get an analytical expression for the non-interacting kinetic energy density functional

T. Gál, A. Nagy

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

On the basis of the equation obtained by differentiating the virial theorem with respect to the density and the homogeneity property of the non- interacting kinetic energy functional T[ρ], a generalized Weizsacker kinetic energy functional is shown to be the only possible form for T[ρ], provided T[ρ] = ∫ t(ρ(r̄), ♀ρ(r̄)) dr̄, which has the consequence that the exact functional T[ρ] cannot have a form of this kind. The presented method, with the proposed mathematical formalism to treat multiple spatial derivatives of p in functional differentiations simply, can be used to get more general analytical expressions for T[ρ] making less restrictive assumptions about its form (allowing dependence on higher-order derivatives of ρ as well) and involving further relations. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)167-171
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume501-502
DOIs
Publication statusPublished - Apr 28 2000

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Kinetic energy
flux density
kinetic energy
Derivatives
virial theorem
homogeneity
formalism

Keywords

  • Functional differentiation
  • Generalized Weizacker functional
  • Homogeneity property
  • Non-interacting kinetic energy density functional
  • Virial theorem

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

A method to get an analytical expression for the non-interacting kinetic energy density functional. / Gál, T.; Nagy, A.

In: Journal of Molecular Structure: THEOCHEM, Vol. 501-502, 28.04.2000, p. 167-171.

Research output: Contribution to journalArticle

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