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| نظرية الكثافة الوظيفية× | طريقة كورينغا-كون-روستوكر (KKR)× | |
|---|---|---|
| المجال | الحوسبة الكمومية | الحوسبة الكمومية |
| العائلة | Machine learning | Machine learning |
| سنة النشأة≠ | 1965 | 1947 |
| صاحب الطريقة≠ | Walter Kohn | Joop Korringa and Walter Kohn |
| النوع | Electronic structure method | Electronic structure method |
| المصدر التأسيسي≠ | Kohn, 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 البديلة | DFT, Kohn-Sham equations | KKR, multiple scattering |
| ذات صلة≠ | 4 | 3 |
| الملخص≠ | 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. |
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