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Méthode KKR×Méthode de Hartree-Fock×Modèle de liaison forte×
DomaineInformatique quantiqueInformatique quantiqueInformatique quantique
FamilleMachine learningMachine learningMachine learning
Année d'origine194719281954
Auteur d'origineJoop Korringa and Walter KohnDouglas Hartree and Vladimir FockJohn Slater and George Koster
TypeElectronic structure methodElectronic structure methodSimplified electronic structure model
Source fondatriceKorringa, J. (1947). On the calculation of the energy of a Bloch wave in a metal. Physica, 13, 392–400. DOI ↗Fock, V. (1930). Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems. Zeitschrift für Physik, 61, 126–148. link ↗Slater, J. C., Koster, G. F. (1954). Simplified LCAO method for the periodic potential problem. Physical Review, 94, 1498–1524. DOI ↗
AliasKKR, multiple scatteringHF, self-consistent fieldTB model, hopping model
Apparentées343
RésuméThe Korringa-Kohn-Rostoker (KKR) method is a powerful multiple-scattering approach for calculating electronic band structures and properties of periodic and disordered solids. Developed in the late 1940s, KKR treats electrons as scattering from atomic potentials in a muffin-tin geometry, enabling efficient calculations for both crystalline and amorphous systems.The Hartree-Fock (HF) method is a foundational self-consistent field approach for solving the many-electron Schrödinger equation. Developed independently by Douglas Hartree and Vladimir Fock in the late 1920s, it approximates the ground state by assuming electrons move in an average field generated by all other electrons, enabling tractable quantum chemistry calculations.The Tight-Binding (TB) model is a simplified semi-empirical approach for computing electronic band structures and properties of solids. Formulated by Slater and Koster in 1954, TB treats electron hopping between atomic sites as the dominant interaction, enabling efficient calculations of band dispersion for a wide variety of materials.
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ScholarGateComparer des méthodes: KKR Method · Hartree-Fock Method · Tight-Binding Model. Consulté le 2026-06-17 sur https://scholargate.app/fr/compare