Compara mètodes
Revisa els mètodes seleccionats l'un al costat de l'altre; les files que difereixen es ressalten.
| DFT dependent del temps× | Teoria del Funcional de la Densitat× | |
|---|---|---|
| Camp | Computació quàntica | Computació quàntica |
| Família | Machine learning | Machine learning |
| Any d'origen≠ | 1984 | 1965 |
| Autor original≠ | Erich Runge and Eberhard Gross | Walter Kohn |
| Tipus≠ | Excited state method | Electronic structure method |
| Font seminal≠ | Runge, E., Gross, E. K. (1984). Density-functional theory for time-dependent systems. Physical Review Letters, 52, 997–1000. DOI ↗ | Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI ↗ |
| Àlies | TDDFT, TDDFT/DFT | DFT, Kohn-Sham equations |
| Relacionats≠ | 3 | 4 |
| Resum≠ | 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. | 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. |
| ScholarGateConjunt de dades ↗ |
|
|