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

Hoyer, Chad E.; Williams-Young, David B.; Huang, Chen; Li, Xiaosong

doi:10.1063/1.5092628

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:

^[1]; Williams-Young, David B. ^[1]; Huang, Chen ^[2];

^[1]

Univ. of Washington, Seattle, WA (United States)
Florida State Univ., Tallahassee, FL (United States). National High Magnetic Field Lab. (MagLab)

Publication Date:: Mon May 06 00:00:00 EDT 2019

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.

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                    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.  https://doi.org/10.1063/1.5092628

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                    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.  https://doi.org/10.1063/1.5092628.  https://www.osti.gov/servlets/purl/1610902.

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@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         = {Mon May 06 00:00:00 EDT 2019},

  month        = {Mon May 06 00:00:00 EDT 2019}

}

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Works referencing / citing this record:

Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications
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Title: Embedding non-collinear two-component electronic structure in a collinear quantum environment

Abstract

Citation Formats

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds journal, April 2010

Quantum Embedding Theories journal, November 2016

Quantum mechanical embedding theory based on a unique embedding potential journal, April 2011

Current development of noncollinear electronic structure theory journal, April 2017

Lead palladium titanate: A room temperature nanoscale multiferroic thin film journal, February 2020

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Introduction to Relativistic Quantum Chemistry January 2007

An inversion technique for the calculation of embedding potentials journal, November 2008

Extending the density functional embedding theory to finite temperature and an efficient iterative method for solving for embedding potentials journal, March 2016

Subsystem density-functional theory: Subsystem density-functional theory journal, July 2014

Calculation of nuclear magnetic resonance shieldings using frozen-density embedding journal, November 2006

ABINIT: First-principles approach to material and nanosystem properties journal, December 2009

Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory journal, April 1977

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory journal, January 2008

Frozen density embedding with hybrid functionals journal, October 2010

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case journal, January 2013

Stability of the complex generalized Hartree-Fock equations journal, April 2015

Unrestricted Hartree-Fock theory and its applications to molecules and chemical reactions journal, November 1981

Embedded Correlated Wavefunction Schemes: Theory and Applications journal, May 2014

Modelling charge transfer reactions with the frozen density embedding formalism journal, December 2011

Density Functional Theory book, January 2011

Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree–Fock theory journal, July 1993

Toward reliable density functional methods without adjustable parameters: The PBE0 model journal, April 1999

Exact nonadditive kinetic potentials for embedded density functional theory journal, August 2010

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Frozen density functional approach for ab initio calculations of solvated molecules journal, July 1993

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Multiferroics: a magnetic twist for ferroelectricity journal, January 2007

Approximate singly excited states from a two-component Hartree-Fock reference journal, October 2015

Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems journal, January 2012

An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables journal, July 2018

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Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations journal, May 2017

Generalized Hartree–Fock with Nonperturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions journal, November 2018

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Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications journal, November 2019

The Chronus Quantum software package journal, August 2019

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
journal, April 2010

Quantum Embedding Theories
journal, November 2016

Quantum mechanical embedding theory based on a unique embedding potential
journal, April 2011

Current development of noncollinear electronic structure theory
journal, April 2017

Lead palladium titanate: A room temperature nanoscale multiferroic thin film
journal, February 2020

Ab initio non-relativistic spin dynamics
journal, December 2014

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Introduction to Relativistic Quantum Chemistry
January 2007

An inversion technique for the calculation of embedding potentials
journal, November 2008

Extending the density functional embedding theory to finite temperature and an efficient iterative method for solving for embedding potentials
journal, March 2016

Subsystem density-functional theory: Subsystem density-functional theory
journal, July 2014

Calculation of nuclear magnetic resonance shieldings using frozen-density embedding
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ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory
journal, April 1977

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journal, January 2008

Frozen density embedding with hybrid functionals
journal, October 2010

Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case
journal, January 2013

Stability of the complex generalized Hartree-Fock equations
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journal, November 1981

Embedded Correlated Wavefunction Schemes: Theory and Applications
journal, May 2014

Modelling charge transfer reactions with the frozen density embedding formalism
journal, December 2011

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Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree–Fock theory
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

Exact nonadditive kinetic potentials for embedded density functional theory
journal, August 2010

An embedding scheme for the Dirac equation
journal, November 2004

Frozen density functional approach for ab initio calculations of solvated molecules
journal, July 1993

Relativistic embedding method: The transfer matrix, complex band structures, transport, and surface calculations
journal, April 2010

Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration
journal, October 2013

A direct optimization method for calculating density functionals and exchange–correlation potentials from electron densities
journal, January 2003

On Hardness and Electronegativity Equalization in Chemical Reactivity Theory
journal, April 2006

Multiferroics: a magnetic twist for ferroelectricity
journal, January 2007

Approximate singly excited states from a two-component Hartree-Fock reference
journal, October 2015

Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
journal, January 2012

An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
journal, July 2018

Local density approximation in site-occupation embedding theory
journal, May 2016

The merits of the frozen-density embedding scheme to model solvatochromic shifts
journal, March 2005

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journal, April 2015

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations
journal, May 2017

Generalized Hartree–Fock with Nonperturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions
journal, November 2018

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journal, January 2017

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journal, November 2019

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journal, August 2019