Jämför metoder

	KKR-metoden	Densitetfunktionalteori
Ämnesområde	Kvantdatorteknik	Kvantdatorteknik
Familj	Machine learning	Machine learning
Ursprungsår	1947	1965
Upphovsperson	Joop Korringa and Walter Kohn	Walter Kohn
Typ	Electronic structure method	Electronic structure method
Ursprungskälla	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.
Alias	KKR, multiple scattering	DFT, Kohn-Sham equations
Närliggande	3	4
Sammanfattning	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.