Remarks on density functional theory as a thermodynamics

A. Nagy, R. G. Parr

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

The stability conditions are discussed in the recently proposed thermodynamical view of density functional theory. It is shown that the convexity of energy in energy representation implies the concavity of entropy in entropy representation and vice versa. In the local approximation, the stability conditions are studied. An alternative proof of Teller's theorem is presented. It is shown that the thermodynamical entropy measures (up to a constant) the deviation from the Thomas-Fermi model. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)101-106
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume501-502
DOIs
Publication statusPublished - Apr 28 2000

Fingerprint

Entropy
Thermodynamics
Density functional theory
entropy
density functional theory
thermodynamics
concavity
Thomas-Fermi model
convexity
theorems
deviation
energy
approximation

Keywords

  • Density functional theory
  • Local thermodynamics
  • Teller's theorem
  • Thomas-Fermi model

ASJC Scopus subject areas

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

Cite this

Remarks on density functional theory as a thermodynamics. / Nagy, A.; Parr, R. G.

In: Journal of Molecular Structure: THEOCHEM, Vol. 501-502, 28.04.2000, p. 101-106.

Research output: Contribution to journalArticle

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