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Kaedah KKR×Teori Fungsian Ketumpatan×
BidangPerkomputeran KuantumPerkomputeran Kuantum
KeluargaMachine learningMachine learning
Tahun asal19471965
PengasasJoop Korringa and Walter KohnWalter Kohn
JenisElectronic structure methodElectronic structure method
Sumber perintisKorringa, J. (1947). On the calculation of the energy of a Bloch wave in a metal. Physica, 13, 392–400. DOI ↗Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI ↗
AliasKKR, multiple scatteringDFT, Kohn-Sham equations
Berkaitan34
RingkasanThe 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.
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ScholarGateBandingkan kaedah: KKR Method · Density Functional Theory. Dicapai 2026-06-17 daripada https://scholargate.app/ms/compare