Methoden vergleichen

	Dichtefunktionaltheorie	KKR-Methode
Fachgebiet	Quantencomputing	Quantencomputing
Familie	Machine learning	Machine learning
Entstehungsjahr	1965	1947
Urheber	Walter Kohn	Joop Korringa and Walter Kohn
Typ	Electronic structure method	Electronic structure method
Wegweisende Quelle	Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138.	Korringa, J. (1947). On the calculation of the energy of a Bloch wave in a metal. Physica, 13, 392–400.
Aliasnamen	DFT, Kohn-Sham equations	KKR, multiple scattering
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 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.