Constraint-based analysis of a physics-guided kinetic energy density expansion

Bader H. Aldossari, Asem Alenaizan*, Abdulaziz H. Al-Aswad, Fahhad H. Alharbi*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

An approach guided by physical consistency in determining the general forms of D-dimensional kinetic energy density functionals (KEDF) has been demonstrated previously, producing an expansion which contains the majority of the known one-point KEDF forms. It has also been shown that any noninteracting KEDF must necessarily have a homogeneity degree of 2 in coordinate scaling, and that the ratio of the collective KED to electron density must approach the ionization energy as (Formula presented.). This article demonstrates that the scaling condition is already satisfied in the general expansion despite not being conceived with the scaling as a constraint, and that the second condition places a restriction on the expansion terms of the KED. The discussion is extended as well for some known KEDs for comparison.

Original languageEnglish
Article numbere27005
JournalInternational Journal of Quantum Chemistry
Volume123
Issue number1
DOIs
StatePublished - 5 Jan 2023

Bibliographical note

Publisher Copyright:
© 2022 Wiley Periodicals LLC.

Keywords

  • asymptotic constraint
  • density functional theory
  • kinetic energy density

ASJC Scopus subject areas

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

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