Módszerek összehasonlítása

	A KKR-módszer	Sűrűségfunkcionál-elmélet
Tudományterület	Kvantuminformatika	Kvantuminformatika
Módszercsalád	Machine learning	Machine learning
Keletkezés éve	1947	1965
Megalkotó	Joop Korringa and Walter Kohn	Walter Kohn
Típus	Electronic structure method	Electronic structure method
Alapmű	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.
Alternatív nevek	KKR, multiple scattering	DFT, Kohn-Sham equations
Kapcsolódó	3	4
Összefoglaló	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.