Methoden vergelijken
Bekijk de geselecteerde methoden naast elkaar; rijen die verschillen zijn gemarkeerd.
| Tijd-Afhankelijke DFT× | Coupled Cluster CCSD× | |
|---|---|---|
| Vakgebied | Kwantumcomputing | Kwantumcomputing |
| Familie | Machine learning | Machine learning |
| Jaar van ontstaan≠ | 1984 | 1966 |
| Grondlegger≠ | Erich Runge and Eberhard Gross | Jiri Cizek |
| Type≠ | Excited state method | Electronic correlation method |
| Oorspronkelijke bron≠ | Runge, E., Gross, E. K. (1984). Density-functional theory for time-dependent systems. Physical Review Letters, 52, 997–1000. DOI ↗ | Cizek, J. (1966). On the correlation problem in atomic and molecular systems. Journal of Chemical Physics, 45, 4256–4266. link ↗ |
| Aliassen | TDDFT, TDDFT/DFT | CCSD, CCSD(T) |
| Verwant | 3 | 3 |
| Samenvatting≠ | 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. | Coupled Cluster theory, particularly CCSD (Singles and Doubles) and CCSD(T) with perturbative triples, is one of the most accurate methods for molecular electronic structure. Developed by Jiri Cizek in 1966, CC theory treats the ground state wave function as an exponential of excitation operators applied to the Hartree-Fock reference, enabling systematic treatment of electron correlation with guaranteed size consistency. |
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