Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory

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Abstract

In contrast to nonrelativistic density functional theory, the ratio between the von Weizsäcker and the Kohn-Sham kinetic energy density, commonly used as iso-orbital indicator t within exchange-correlation functionals beyond the generalized-gradient level, violates the exact iso-orbital limit and the appropriate parameter range, 0 ≤ t ≤ 1, in relativistic density functional theory. Based on the exact decoupling procedure within the infinite-order two-component method and the Cauchy-Schwarz inequality, we present corrections to the relativistic and the picture-change-transformed nonrelativistic kinetic energy density that restores these exact constraints. We discuss the origin of the new correction terms and illustrate the effectiveness of the current approach for several representative cases. The proposed generalized iso-orbital indicator tλ is expected to be a useful ingredient for the development of relativistic exchange-correlation functionals.

Original languageEnglish
Article number174114
JournalJournal of Chemical Physics
Volume151
Issue number17
DOIs
Publication statusPublished - 2019 Nov 7

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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