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Metodo KKR×Teoria del Funzionale Densità×Modello Tight-Binding×
CampoCalcolo quantisticoCalcolo quantisticoCalcolo quantistico
FamigliaMachine learningMachine learningMachine learning
Anno di origine194719651954
IdeatoreJoop Korringa and Walter KohnWalter KohnJohn Slater and George Koster
TipoElectronic structure methodElectronic structure methodSimplified electronic structure model
Fonte seminaleKorringa, 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 ↗Slater, J. C., Koster, G. F. (1954). Simplified LCAO method for the periodic potential problem. Physical Review, 94, 1498–1524. DOI ↗
AliasKKR, multiple scatteringDFT, Kohn-Sham equationsTB model, hopping model
Correlati343
SintesiThe 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 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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ScholarGateConfronta i metodi: KKR Method · Density Functional Theory · Tight-Binding Model. Consultato il 2026-06-17 da https://scholargate.app/it/compare