قارن الطرق
راجع الطرق التي اخترتها جنبًا إلى جنب؛ الصفوف المختلفة مميَّزة.
| نظرية الكثافة الوظيفية× | نظرية الكثافة الوظيفية المعتمدة على الزمن× | |
|---|---|---|
| المجال | الحوسبة الكمومية | الحوسبة الكمومية |
| العائلة | Machine learning | Machine learning |
| سنة النشأة≠ | 1965 | 1984 |
| صاحب الطريقة≠ | Walter Kohn | Erich Runge and Eberhard Gross |
| النوع≠ | Electronic structure method | Excited state method |
| المصدر التأسيسي≠ | Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI ↗ | Runge, E., Gross, E. K. (1984). Density-functional theory for time-dependent systems. Physical Review Letters, 52, 997–1000. DOI ↗ |
| الأسماء البديلة | DFT, Kohn-Sham equations | TDDFT, TDDFT/DFT |
| 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. | Time-Dependent Density Functional Theory (TDDFT) extends DFT to excited states and time-dependent phenomena. Formulated by Runge and Gross in 1984, TDDFT enables calculation of excitation energies, optical spectra, and charge-transfer processes with moderate computational cost, making it invaluable for photochemistry and materials science. |
| ScholarGateمجموعة البيانات ↗ |
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