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Relativistic local hybrid functionals and their impact on 1s core orbital energies.
Metadata
Journaljournal of chemical physics2.991Date
2020-Jun-07
Type
Journal Article
Volume
2020-Jun-07 / 152 : 214103
Author
Maier TM 1, Ikabata Y 2, Nakai H 1
Affiliation
  • 2. Waseda Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan.
Doi
PMIDMESH
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.
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J Chem Physjournal of chemical physics
Metadata
LocationUnited States
FromAMER INST PHYSICS

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