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Metoda KKR×Teoria funkcjonału gęstości×Metoda Hartreego-Focka×Model wiązań silnych (Tight-Binding, TB)×
DziedzinaObliczenia kwantoweObliczenia kwantoweObliczenia kwantoweObliczenia kwantowe
RodzinaMachine learningMachine learningMachine learningMachine learning
Rok powstania1947196519281954
TwórcaJoop Korringa and Walter KohnWalter KohnDouglas Hartree and Vladimir FockJohn Slater and George Koster
TypElectronic structure methodElectronic structure methodElectronic structure methodSimplified electronic structure model
Źródło pierwotneKorringa, J. (1947). On the calculation of the energy of a Bloch wave in a metal. Physica, 13, 392–400. DOI ↗Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. 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 ↗
Inne nazwyKKR, multiple scatteringDFT, Kohn-Sham equationsHF, self-consistent fieldTB model, hopping model
Pokrewne3443
PodsumowanieThe 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.Density Functional Theory (DFT) is a computational method for determining the properties of materials and molecules by modeling the ground state electron density. Developed by Walter Kohn and Lu Jeu Sham in the 1960s, DFT reduces the complexity of quantum chemistry from tracking individual electron coordinates to optimizing the total electron density, enabling efficient simulations of large molecular and condensed-matter 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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ScholarGatePorównaj metody: KKR Method · Density Functional Theory · Hartree-Fock Method · Tight-Binding Model. Pobrano 2026-06-17 z https://scholargate.app/pl/compare