One-body spin-density matrix expansion and exchange energy in spin-current density functional theory. / Manel Kouache

Public ISBD Titre : One-body spin-density matrix expansion and exchange energy in spin-current density functional theory. Type de document : document électronique Auteurs : Manel Kouache, Auteur ; Bencheikh,K, Directeur de thèse Editeur : Setif:UFA Année de publication : 2024 Importance : 1 vol (35 f.) Format : 29 cm Langues : Anglais (eng) Catégories : Thèses & Mémoires:Physique Mots-clés : Physique Index. décimale : 530 - Physique Résumé : Density functional theory (DFT) is an approach describing the properties of an interacting many-fermion system. The DFT is applied in various Â…elds of physics at the quantum level such as the calculation of electronic structure and band structures in solid-state physics, and also applied in quantum chemistry for molecules. In the primitive version of DFT, the local particle density 0(~r) constitutes the basic variable to describe the properties of the systemof N interact- ing particles. Including the spin and spin-orbit coupling the corresponding density-functional is called spin-current DFT and requires additional basic set of variables Note de contenu : Sommaire Introduction 5 1 Density functional theory and its extensions. 7 1.1 Density functional theory (DFT). . . . . . . . . . . . . . . . . . . . . . . . . . . 7 1.1.1 Current density functional theory (CDFT). . . . . . . . . . . . . . . . . . 11 1.1.2 Spin-current density functional theory (SCDFT) . . . . . . . . . . . . . . 12 1.2 Exchange energy in terms of density and spin-density matrices. . . . . . . . . . . 14 2 Exchange energy with spin-density matrix expansion. 16 2.1 Density matrix of uniform gas. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16 2.2 Spin-density matrix expansion up to second order. . . . . . . . . . . . . . . . . . 19 2.3 Approximate exchange energy with density matrix expansion in spin-current- DFT. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26 2.4 Improved gradient expansion approximation (GEA) of exchange energy functional. 28 Conclusion 30 Annexe 33 2.5 Abstract . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34 Côte titre : MAPH/0646 One-body spin-density matrix expansion and exchange energy in spin-current density functional theory. [document électronique] / Manel Kouache, Auteur ; Bencheikh,K, Directeur de thèse . - [S.l.] : Setif:UFA, 2024 . - 1 vol (35 f.) ; 29 cm. Langues : Anglais (eng) Catégories : Thèses & Mémoires:Physique Mots-clés : Physique Index. décimale : 530 - Physique Résumé : Density functional theory (DFT) is an approach describing the properties of an interacting many-fermion system. The DFT is applied in various Â…elds of physics at the quantum level such as the calculation of electronic structure and band structures in solid-state physics, and also applied in quantum chemistry for molecules. In the primitive version of DFT, the local particle density 0(~r) constitutes the basic variable to describe the properties of the systemof N interact- ing particles. Including the spin and spin-orbit coupling the corresponding density-functional is called spin-current DFT and requires additional basic set of variables Note de contenu : Sommaire Introduction 5 1 Density functional theory and its extensions. 7 1.1 Density functional theory (DFT). . . . . . . . . . . . . . . . . . . . . . . . . . . 7 1.1.1 Current density functional theory (CDFT). . . . . . . . . . . . . . . . . . 11 1.1.2 Spin-current density functional theory (SCDFT) . . . . . . . . . . . . . . 12 1.2 Exchange energy in terms of density and spin-density matrices. . . . . . . . . . . 14 2 Exchange energy with spin-density matrix expansion. 16 2.1 Density matrix of uniform gas. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16 2.2 Spin-density matrix expansion up to second order. . . . . . . . . . . . . . . . . . 19 2.3 Approximate exchange energy with density matrix expansion in spin-current- DFT. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 26 2.4 Improved gradient expansion approximation (GEA) of exchange energy functional. 28 Conclusion 30 Annexe 33 2.5 Abstract . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 34 Côte titre : MAPH/0646

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Code-barres	Cote	Support	Localisation	Section	Disponibilité
MAPH/0646	MAPH/0646	Mémoire	Bibliothéque des sciences	Anglais	Disponible Disponible

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