Alternatives to the electron density for describing Coulomb systems

Paul W. Ayers, Agnes Nagy

Research output: Contribution to journalArticle

30 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
JournalJournal of Chemical Physics
Volume126
Issue number14
DOIs
Publication statusPublished - Apr 24 2007

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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