Relativistic local hybrid functionals and their impact on 1s core orbital energies

Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai, Hiromi Nakai

研究成果: Article査読

抄録

In this work, we report the first relativistic density functional theory calculations using relativistic local hybrid functionals. Besides outlining the construction of relativistic local hybrid exchange within a two-component-relativistic framework based on the picture-change transformation of the density matrix and a recently developed relativistic iso-orbital indicator, we investigate the influence of two-electron-relativistic effects, using relativistic functional ingredients in local hybrid functionals, and the choice of the exchange-correlation functional on atomic 1s core orbital energies of light and heavier elements. Finally, we discuss the applicability of relativistic 1s core orbital shifts for the relativistic correction of non-relativistic 1s core excitation energies.

本文言語English
論文番号0010400
ジャーナルJournal of Chemical Physics
152
21
DOI
出版ステータスPublished - 2020 6 7

ASJC Scopus subject areas

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

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