Abstract
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.
Original language | English |
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Article number | 0010400 |
Journal | Journal of Chemical Physics |
Volume | 152 |
Issue number | 21 |
DOIs | |
Publication status | Published - 2020 Jun 7 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry