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نظرية الكثافة الوظيفية×طريقة كورينغا-كون-روستوكر (KKR)×
المجالالحوسبة الكموميةالحوسبة الكمومية
العائلةMachine learningMachine learning
سنة النشأة19651947
صاحب الطريقةWalter KohnJoop Korringa and Walter Kohn
النوعElectronic structure methodElectronic structure method
المصدر التأسيسيKohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI ↗Korringa, J. (1947). On the calculation of the energy of a Bloch wave in a metal. Physica, 13, 392–400. DOI ↗
الأسماء البديلةDFT, Kohn-Sham equationsKKR, multiple scattering
ذات صلة43
الملخصDensity 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.
ScholarGateمجموعة البيانات
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ScholarGateقارن الطرق: Density Functional Theory · KKR Method. استُرجع بتاريخ 2026-06-18 من https://scholargate.app/ar/compare