Density-functional formulas for atomic electronic energy components in terms of moments of the electron density

Ágnes Nagy, Shubin Liu, Robert G. Parr

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

Reasoning from known identities arising from scaling considerations, formulas in terms of only the moments of the electron density, [Formula Presented] are developed for all energy components in the density-functional theory of the ground states of atoms. In particular, employing Hartree-Fock data for the first 54 atoms and many of their ions, it is demonstrated that formulas of the form [Formula Presented] and [Formula Presented] fit the neutral atoms He through Xe with standard deviations of 0.26% and 0.70%, respectively.

Original languageEnglish
Pages (from-to)3349-3354
Number of pages6
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Volume59
Issue number5
DOIs
Publication statusPublished - 1999

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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