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

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

doi:10.1063/5.0010400

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

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

Research output: Contribution to journal › Article › peer-review

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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
Article number	0010400
Journal	Journal of Chemical Physics
Volume	152
Issue number	21
DOIs	https://doi.org/10.1063/5.0010400
Publication status	Published - 2020 Jun 7

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Relativistic local hybrid functionals and their impact on 1s core orbital energies",

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. ",

author = "Maier, {Toni M.} and Yasuhiro Ikabata and Hiromi Nakai and Hiromi Nakai",

note = "Funding Information: T.M.M. thanks the Japan Society for the Promotion of Science (JSPS) for a Postdoctoral Fellowships for Research in Japan (Standard), under which major parts of this work have been performed, and the Alexander von Humboldt Foundation for providing a Feodor Lynen Return Fellowship. The authors further acknowledge financial support from the JSPS through KAKENHI Grant Nos. JP18K14184 and JP17F17818. This work was also supported by Element Strategy Initiative Grant No. “JPMXP0112101003” from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan.",

year = "2020",

month = jun,

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doi = "10.1063/5.0010400",

language = "English",

volume = "152",

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AU - Maier, Toni M.

AU - Ikabata, Yasuhiro

AU - Nakai, Hiromi

N1 - Funding Information: T.M.M. thanks the Japan Society for the Promotion of Science (JSPS) for a Postdoctoral Fellowships for Research in Japan (Standard), under which major parts of this work have been performed, and the Alexander von Humboldt Foundation for providing a Feodor Lynen Return Fellowship. The authors further acknowledge financial support from the JSPS through KAKENHI Grant Nos. JP18K14184 and JP17F17818. This work was also supported by Element Strategy Initiative Grant No. “JPMXP0112101003” from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan.

PY - 2020/6/7

Y1 - 2020/6/7

N2 - 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.

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

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