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

Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai

研究成果: Article査読

4 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号174114
ジャーナルJournal of Chemical Physics
151
17
DOI
出版ステータスPublished - 2019 11 7

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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