Information entropy as a measure of the quality of an approximate electronic wave function

Á Nagy, Robert G. Parr

Research output: Contribution to journalArticle

64 Citations (Scopus)

Abstract

The Ghosh-Berkowitz-Parr macroscopic thermodynamic description of an electronic ground state is reviewed. The information entropy defined in this theory is calculated for several atoms using Hartree-Fock and double-zeta wave functions. It is shown that the information entropy is a measure of wave function quality provided that a particularly preferred definition of the local kinetic energy density is implied.

Original languageEnglish
Pages (from-to)323-327
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume58
Issue number4
DOIs
Publication statusPublished - 1996

ASJC Scopus subject areas

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

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