Adiabatic connection in spin-current density ...
Document type :
Article dans une revue scientifique
Title :
Adiabatic connection in spin-current density functional theory
Author(s) :
Desmarais, Jacques [Auteur correspondant]
Università degli studi di Torino = University of Turin [UNITO]
Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
Flament, Jean-Pierre [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Erba, Alessandro [Auteur correspondant]
Università degli studi di Torino = University of Turin [UNITO]
Università degli studi di Torino = University of Turin [UNITO]
Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
Flament, Jean-Pierre [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Erba, Alessandro [Auteur correspondant]
Università degli studi di Torino = University of Turin [UNITO]
Journal title :
Physical Review B
Publisher :
American Physical Society
Publication date :
2020-12
ISSN :
2469-9950
English keyword(s) :
Current density
Density functional theory
Magnetic field effects
Magnetization
Matrix algebra
Quantum theory
Spin orbit coupling
Density functional theory
Magnetic field effects
Magnetization
Matrix algebra
Quantum theory
Spin orbit coupling
HAL domain(s) :
Chimie/Matériaux
Chimie/Polymères
Chimie/Chimie théorique et/ou physique
Chimie/Chimie analytique
Chimie/Polymères
Chimie/Chimie théorique et/ou physique
Chimie/Chimie analytique
English abstract : [en]
The spin-current density functional theory (SCDFT), when formulated in a basis of Pauli spinors, provides a proper theoretical framework for the study of materials in an arbitrarily oriented external magnetic field and/or ...
Show more >The spin-current density functional theory (SCDFT), when formulated in a basis of Pauli spinors, provides a proper theoretical framework for the study of materials in an arbitrarily oriented external magnetic field and/or upon inclusion of spin-dependent relativistic effects, such as spin-orbit coupling. The SCDFT is formulated in terms of the particle-number density n, the Cartesian components of the magnetization mx, my, and mz, the orbital-current density j, and the three spin-current densities Jx, Jy, and Jz, where each of these density variables depends on specific blocks of the density matrix. Exchange-correlation (xc) functionals within the SCDFT should therefore depend on all of these eight fundamental density variables: Fxc[n,mx,my,mz,j,Jx,Jy,Jz], which makes their parametrization a formidable task. Here, we formulate the adiabatic connection of the SCDFT for a treatment of exact Fock exchange in the theory. We show how the inclusion of a fraction of Fock exchange in standard functionals of the (spin) DFT (either in their collinear or noncollinear versions: Fxc[n], Fxc[n,mz] and Fxc[n,mx,my,mz]) allows for the two-electron potential to depend on all those blocks of the density matrix that correspond to the eight density variables of the SCDFT, in a sensible and yet practical way. In particular, in the local-density and generalized-gradient approximations of the SCDFT, the treatment of the current densities solely from the Fock exchange term is formally justified by the short-range behavior of the exchange hole. We discuss that the adiabatic coupling strength parameter modulates the two-electron coupling of the orbital- and spin-current densities with the particle-number density and magnetization. Formal considerations are complemented by numerical tests on a periodic model system in the presence of spin-orbit coupling and in the absence of an external magnetic field.Show less >
Show more >The spin-current density functional theory (SCDFT), when formulated in a basis of Pauli spinors, provides a proper theoretical framework for the study of materials in an arbitrarily oriented external magnetic field and/or upon inclusion of spin-dependent relativistic effects, such as spin-orbit coupling. The SCDFT is formulated in terms of the particle-number density n, the Cartesian components of the magnetization mx, my, and mz, the orbital-current density j, and the three spin-current densities Jx, Jy, and Jz, where each of these density variables depends on specific blocks of the density matrix. Exchange-correlation (xc) functionals within the SCDFT should therefore depend on all of these eight fundamental density variables: Fxc[n,mx,my,mz,j,Jx,Jy,Jz], which makes their parametrization a formidable task. Here, we formulate the adiabatic connection of the SCDFT for a treatment of exact Fock exchange in the theory. We show how the inclusion of a fraction of Fock exchange in standard functionals of the (spin) DFT (either in their collinear or noncollinear versions: Fxc[n], Fxc[n,mz] and Fxc[n,mx,my,mz]) allows for the two-electron potential to depend on all those blocks of the density matrix that correspond to the eight density variables of the SCDFT, in a sensible and yet practical way. In particular, in the local-density and generalized-gradient approximations of the SCDFT, the treatment of the current densities solely from the Fock exchange term is formally justified by the short-range behavior of the exchange hole. We discuss that the adiabatic coupling strength parameter modulates the two-electron coupling of the orbital- and spin-current densities with the particle-number density and magnetization. Formal considerations are complemented by numerical tests on a periodic model system in the presence of spin-orbit coupling and in the absence of an external magnetic field.Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
Source :
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