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.
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7 June 2020
Research Article|
June 02 2020
Relativistic local hybrid functionals and their impact on 1s core orbital energies
Toni M. Maier
;
Toni M. Maier
1
Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University
, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan
2
Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie
, Sekr. C7, Straße des 17. Juni 135, D-10623 Berlin, Germany
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Yasuhiro Ikabata
;
Yasuhiro Ikabata
3
Waseda Research Institute for Science and Engineering, Waseda University
, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan
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Hiromi Nakai
Hiromi Nakai
a)
1
Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University
, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan
3
Waseda Research Institute for Science and Engineering, Waseda University
, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan
4
Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University
, Katsura, Kyoto 615-8520, Japan
a)Author to whom correspondence should be addressed: nakai@waseda.jp
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a)Author to whom correspondence should be addressed: nakai@waseda.jp
J. Chem. Phys. 152, 214103 (2020)
Article history
Received:
April 13 2020
Accepted:
May 07 2020
Citation
Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai; Relativistic local hybrid functionals and their impact on 1s core orbital energies. J. Chem. Phys. 7 June 2020; 152 (21): 214103. https://doi.org/10.1063/5.0010400
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