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Teorija funkcionala gustine×Model čvrstog vezivanja×
OblastKvantno računarstvoKvantno računarstvo
PorodicaMachine learningMachine learning
Godina nastanka19651954
TvoracWalter KohnJohn Slater and George Koster
TipElectronic structure methodSimplified electronic structure model
Temeljni izvorKohn, 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 ↗
Drugi naziviDFT, Kohn-Sham equationsTB model, hopping model
Srodne43
SažetakDensity 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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ScholarGateUporedite metode: Density Functional Theory · Tight-Binding Model. Preuzeto 2026-06-17 sa https://scholargate.app/sr/compare