Alternatives to the electron density for describing Coulomb systems

Paul W. Ayers, A. Nagy

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

Stimulated by the difficulty of deriving effective kinetic energy functionals of the electron density, the authors consider using the local kinetic energy as the fundamental descriptor for molecular systems. In this ansatz, the electron density must be expressed as a functional of the local kinetic energy. There are similar results for other quantities, including the local temperature and the Kohn-Sham potential. One potential advantage of these approaches - and especially the approach based on the local temperature - is the chemical relevance of the fundamental descriptor.

Original languageEnglish
Article number144108
JournalThe Journal of Chemical Physics
Volume126
Issue number14
DOIs
Publication statusPublished - 2007

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Kinetic energy
Carrier concentration
kinetic energy
functionals
Temperature
temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Alternatives to the electron density for describing Coulomb systems. / Ayers, Paul W.; Nagy, A.

In: The Journal of Chemical Physics, Vol. 126, No. 14, 144108, 2007.

Research output: Contribution to journalArticle

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