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DOE OSTI · 1801730

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

Hoyer, Chad E.·Li, Xiaosong
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Abstract

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 [(H 3 N) 4 Cr(OH) 2 Cr(NH 3 ) 4 ] 4+ , and the dissociation potential curve of WF 6 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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Hoyer, Chad E., Li, Xiaosong. 2020-09-04. Relativistic two-component projection-based quantum embedding for open-shell systems. https://doi.org/10.1063/5.0012433

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