Density functional theory as thermodynamics

A. Nagy, Robert G. Parr

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

Thermodynamical interpretation of the density functional theory is developed for an electronic ground state, with particular emphasis on the fact that when the system is not homogeneous the electronic kinetic energy varies from point to point. Local thermodynamical quantities, temperature, free energy, and entropy, are defined. The formalism yields the same Sackur-Tetrode expression for the local entropy earlier obtained by other methods, plus corrections of that equation for "nonideality'. Various aspects of the thermodynamical description are discussed.

Original languageEnglish
Pages (from-to)217-227
Number of pages11
JournalProceedings of the Indian Academy of Sciences - Chemical Sciences
Volume106
Issue number2
DOIs
Publication statusPublished - Apr 1 1994

Keywords

  • Density functional theory
  • electron gas
  • local entropy
  • modified Sackur-Tetrode equation
  • thermodynamical description

ASJC Scopus subject areas

  • Chemistry(all)

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