Thermodynamical transcription of the density functional theory with constant temperature

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The thermodynamical interpretation of the density functional theory for an electronic ground state is revisited. Ghosh et al. invented the thermodynamical transcription of the ground-state density functional theory into a local thermodynamics. They introduced the idea of the local temperature that varies from point to point. The local temperature is defined via the kinetic energy density. The kinetic energy density is not uniquely defined, usually the everywhere positive gradient form is applied. Now we prove that it is possible selecting the kinetic energy density so that the local temperature be a constant for the whole system under consideration. The kinetic energy density is proportional to the electron density and the temperature is proportional to the kinetic energy. Furthermore, the kinetic energy density corresponding to the constant temperature, maximizes the information entropy.

Original languageEnglish
Article numbere25396
JournalInternational Journal of Quantum Chemistry
Volume117
Issue number16
DOIs
Publication statusPublished - Aug 15 2017

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Transcription
Kinetic energy
Density functional theory
kinetic energy
density functional theory
flux density
Temperature
Ground state
temperature
ground state
Carrier concentration
Entropy
Thermodynamics
entropy
gradients
thermodynamics
electronics

Keywords

  • density functional theory
  • information entropy
  • thermodynamical transcription

ASJC Scopus subject areas

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

Cite this

Thermodynamical transcription of the density functional theory with constant temperature. / Nagy, A.

In: International Journal of Quantum Chemistry, Vol. 117, No. 16, e25396, 15.08.2017.

Research output: Contribution to journalArticle

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