Methoden vergleichen

	KKR-Methode	Dichtefunktionaltheorie	Tight-Binding-Modell
Fachgebiet	Quantencomputing	Quantencomputing	Quantencomputing
Familie	Machine learning	Machine learning	Machine learning
Entstehungsjahr	1947	1965	1954
Urheber	Joop Korringa and Walter Kohn	Walter Kohn	John Slater and George Koster
Typ	Electronic structure method	Electronic structure method	Simplified electronic structure model
Wegweisende Quelle	Korringa, J. (1947). On the calculation of the energy of a Bloch wave in a metal. Physica, 13, 392–400.	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	KKR, multiple scattering	DFT, Kohn-Sham equations	TB model, hopping model
Verwandt	3	4	3
Zusammenfassung	The 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.