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Title: Embedding non-collinear two-component electronic structure in a collinear quantum environment

Abstract

Spin-containing materials are important for spintronic applications. In this work, we present a computational framework to embed nonrelativistic, two-component calculations in a one-component environment. In this framework, both embedding scalar potential and magnetic field can be included to describe the interaction between quantum subsystems. In this current development, a generalized Kohn-Sham density functional theory electronic structure is embedded in unrestricted Kohn-Sham density functional theory. Two test systems are studied, specifically: a Li3 on a closed-shell He lattice and a Li3 on a He lattice containing a Li atom defect. The noncollinearity of Li3 is unaffected upon embedding in a closed-shell environment through the scalar potential embedding. However, the open-shell nature of the Li atom defect introduces an effective magnetic field that couples to the magnetic components of the generalized Kohn-Sham Hamiltonian. These results show that noncollinear quantum embedding in an open-shell collinear environment may modify the spin structure of the embedded system. The formalism developed herein may serve as a useful tool in the modeling of inhomogeneous magnetic fields in two-component calculations.

Authors:
ORCiD logo [1];  [1];  [2]; ORCiD logo [1]
  1. Univ. of Washington, Seattle, WA (United States)
  2. Florida State Univ., Tallahassee, FL (United States). National High Magnetic Field Lab. (MagLab)
Publication Date:
Research Org.:
Univ. of Washington, Seattle, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1610902
Alternate Identifier(s):
OSTI ID: 1511069
Grant/Contract Number:  
SC0006863; LAB 17-1775; CHE-1752769; OAC-1663636; MRI-1624430
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 150; Journal Issue: 17; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics

Citation Formats

Hoyer, Chad E., Williams-Young, David B., Huang, Chen, and Li, Xiaosong. Embedding non-collinear two-component electronic structure in a collinear quantum environment. United States: N. p., 2019. Web. doi:10.1063/1.5092628.
Hoyer, Chad E., Williams-Young, David B., Huang, Chen, & Li, Xiaosong. Embedding non-collinear two-component electronic structure in a collinear quantum environment. United States. doi:10.1063/1.5092628.
Hoyer, Chad E., Williams-Young, David B., Huang, Chen, and Li, Xiaosong. Mon . "Embedding non-collinear two-component electronic structure in a collinear quantum environment". United States. doi:10.1063/1.5092628. https://www.osti.gov/servlets/purl/1610902.
@article{osti_1610902,
title = {Embedding non-collinear two-component electronic structure in a collinear quantum environment},
author = {Hoyer, Chad E. and Williams-Young, David B. and Huang, Chen and Li, Xiaosong},
abstractNote = {Spin-containing materials are important for spintronic applications. In this work, we present a computational framework to embed nonrelativistic, two-component calculations in a one-component environment. In this framework, both embedding scalar potential and magnetic field can be included to describe the interaction between quantum subsystems. In this current development, a generalized Kohn-Sham density functional theory electronic structure is embedded in unrestricted Kohn-Sham density functional theory. Two test systems are studied, specifically: a Li3 on a closed-shell He lattice and a Li3 on a He lattice containing a Li atom defect. The noncollinearity of Li3 is unaffected upon embedding in a closed-shell environment through the scalar potential embedding. However, the open-shell nature of the Li atom defect introduces an effective magnetic field that couples to the magnetic components of the generalized Kohn-Sham Hamiltonian. These results show that noncollinear quantum embedding in an open-shell collinear environment may modify the spin structure of the embedded system. The formalism developed herein may serve as a useful tool in the modeling of inhomogeneous magnetic fields in two-component calculations.},
doi = {10.1063/1.5092628},
journal = {Journal of Chemical Physics},
number = 17,
volume = 150,
place = {United States},
year = {2019},
month = {5}
}

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