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Constraint‐based analysis of a physics‐guided kinetic energy density expansion.

  • Published In: International Journal of Quantum Chemistry, 2023, v. 123, n. 1. P. 1 1 of 3

  • Database: Academic Search Ultimate 2 of 3

  • Authored By: Aldossari, Bader H.; Alenaizan, Asem; Al‐Aswad, Abdulaziz H.; Alharbi, Fahhad H. 3 of 3

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 r→∞. 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. [ABSTRACT FROM AUTHOR]

Additional Information

  • Source:International Journal of Quantum Chemistry. 2023/01, Vol. 123, Issue 1, p1
  • Document Type:Article
  • Subject Area:Science
  • Publication Date:2023
  • ISSN:0020-7608
  • DOI:10.1002/qua.27005
  • Accession Number:160306309
  • Copyright Statement:Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

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