Methoden vergleichen

	Dichtefunktionaltheorie	Tight-Binding-Modell
Fachgebiet	Quantencomputing	Quantencomputing
Familie	Machine learning	Machine learning
Entstehungsjahr	1965	1954
Urheber	Walter Kohn	John Slater and George Koster
Typ	Electronic structure method	Simplified electronic structure model
Wegweisende Quelle	Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138.	Slater, J. C., Koster, G. F. (1954). Simplified LCAO method for the periodic potential problem. Physical Review, 94, 1498–1524.
Aliasnamen	DFT, Kohn-Sham equations	TB model, hopping model
Verwandt	4	3
Zusammenfassung	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.