Relativistic two-component projection-based quantum embedding for open-shell systems

Hoyer, Chad E.; Li, Xiaosong

doi:10.1063/5.0012433

Title: Relativistic two-component projection-based quantum embedding for open-shell systems

Journal Article · Fri Sep 04 00:00:00 EDT 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0012433· OSTI ID:1801730

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Univ. of Washington, Seattle, WA (United States)

In this work, we present a relativistic quantum embedding formalism capable of variationally treating relativistic effects, including scalar-relativity and spin–orbit coupling. We extend density functional theory (DFT)-in-DFT projection-based quantum embedding to a relativistic two-component formalism, where the full spin magnetization vector form is retained throughout the embedding treatment. To benchmark various relativistic embedding schemes, spin–orbit splitting of the nominally t_2g valence manifold of W(CO)₆, exchange coupling of [(H₃N)₄Cr(OH)₂Cr(NH₃)₄]⁴⁺, and the dissociation potential curve of WF₆ are investigated. The relativistic embedding formalism introduced in this work is well suited for efficient modeling of open-shell systems containing late transition metal, lanthanide, and actinide molecular complexes.

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Research Organization:: Univ. of Washington, Seattle, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0006863; LAB-17-1775; OAC-1663636; LAB 17-1775

OSTI ID:: 1801730

Alternate ID(s):: OSTI ID: 1657875

Journal Information:: Journal of Chemical Physics, Vol. 153, Issue 9; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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