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Teoria del Funzionale Densità×Metodo di Hartree-Fock×Modello Tight-Binding×
CampoCalcolo quantisticoCalcolo quantisticoCalcolo quantistico
FamigliaMachine learningMachine learningMachine learning
Anno di origine196519281954
IdeatoreWalter KohnDouglas Hartree and Vladimir FockJohn Slater and George Koster
TipoElectronic structure methodElectronic structure methodSimplified electronic structure model
Fonte seminaleKohn, 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 ↗
AliasDFT, Kohn-Sham equationsHF, self-consistent fieldTB model, hopping model
Correlati443
SintesiDensity 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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ScholarGateConfronta i metodi: Density Functional Theory · Hartree-Fock Method · Tight-Binding Model. Consultato il 2026-06-17 da https://scholargate.app/it/compare