Exchange energy density definitions from the optimized exchange-force, exemplified for non-relativistic Ne- and Ar-like atomic ions in the limit of large nuclear charge

N. H. March, A. Krishtal, C. van Alsenoy, J. D. Talman

Research output: Contribution to journalArticlepeer-review

Abstract

An alternative exchange energy density (eed) in DFT is first proposed, depending on the optimized exchange force (OEF). It is evaluated using a numerical form of OEF for the non-relativistic Ne-like atomic ion series for atomic number Z = 92. Comparison is made with the Dirac form of eed available analytically. Related results are also presented for Ar-like atomic ions.

Original languageEnglish (US)
Pages (from-to)335-341
Number of pages7
JournalJournal of Mathematical Chemistry
Volume49
Issue number2
DOIs
StatePublished - Feb 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Applied Mathematics

Keywords

  • Exchange potential and exchange energy densities
  • Inhomogeneous electron liquid

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