Spin-orbit coupling from a two-component ...
Type de document :
Compte-rendu et recension critique d'ouvrage
DOI :
URL permanente :
Titre :
Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory
Auteur(s) :
Desmarais, Jacques [Auteur]
Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
Università degli studi di Torino = University of Turin [UNITO]
Flament, Jean-Pierre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Erba, Alessandro [Auteur]
Nanostructured Interfaces and Surfaces Centre [NIS ]
Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
Università degli studi di Torino = University of Turin [UNITO]
Flament, Jean-Pierre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Erba, Alessandro [Auteur]
Nanostructured Interfaces and Surfaces Centre [NIS ]
Titre de la revue :
The Journal of Chemical Physics
Éditeur :
American Institute of Physics
Date de publication :
2019-08-21
ISSN :
0021-9606
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
Formal and computational aspects are discussed for a self-consistent treatment of spin-orbit coupling within the two-component generalization of the Hartree-Fock theory. A molecular implementation into the CRYSTAL program ...
Lire la suite >Formal and computational aspects are discussed for a self-consistent treatment of spin-orbit coupling within the two-component generalization of the Hartree-Fock theory. A molecular implementation into the CRYSTAL program is illustrated, where the standard one-component code (typical of Hartree-Fock and Kohn-Sham spin-unrestricted methodologies) is extended to work in terms of two-component spinors. When passing from a one- to a two-component description, the Fock and density matrices become complex. Furthermore, apart from the αα and ββ diagonal spin blocks, one has also to deal with the αβ and βα off-diagonal spin blocks. These latter blocks require special care as, for open-shell electronic configurations, certain constraints of the one-component code have to be relaxed. This formalism intrinsically allows us to treat local magnetic torque as well as noncollinear magnetization and orbital current-density. An original scheme to impose a specified noncollinear magnetization on each atomic center as a starting guess to the self-consistent procedure is presented. This approach turns out to be essential to surpass local minima in the rugged energy landscape and allows possible convergence to the ground-state solution in all of the discussed test cases.Lire moins >
Lire la suite >Formal and computational aspects are discussed for a self-consistent treatment of spin-orbit coupling within the two-component generalization of the Hartree-Fock theory. A molecular implementation into the CRYSTAL program is illustrated, where the standard one-component code (typical of Hartree-Fock and Kohn-Sham spin-unrestricted methodologies) is extended to work in terms of two-component spinors. When passing from a one- to a two-component description, the Fock and density matrices become complex. Furthermore, apart from the αα and ββ diagonal spin blocks, one has also to deal with the αβ and βα off-diagonal spin blocks. These latter blocks require special care as, for open-shell electronic configurations, certain constraints of the one-component code have to be relaxed. This formalism intrinsically allows us to treat local magnetic torque as well as noncollinear magnetization and orbital current-density. An original scheme to impose a specified noncollinear magnetization on each atomic center as a starting guess to the self-consistent procedure is presented. This approach turns out to be essential to surpass local minima in the rugged energy landscape and allows possible convergence to the ground-state solution in all of the discussed test cases.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Source :
Date de dépôt :
2024-09-17T02:39:42Z
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