Comparar métodos
Examine os métodos selecionados lado a lado; as linhas que diferem ficam destacadas.
| Cluster Acoplado CCSD× | Teoria do Funcional da Densidade× | |
|---|---|---|
| Área | Computação quântica | Computação quântica |
| Família | Machine learning | Machine learning |
| Ano de origem≠ | 1966 | 1965 |
| Autor original≠ | Jiri Cizek | Walter Kohn |
| Tipo≠ | Electronic correlation method | Electronic structure method |
| Fonte seminal≠ | Cizek, J. (1966). On the correlation problem in atomic and molecular systems. Journal of Chemical Physics, 45, 4256–4266. link ↗ | Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI ↗ |
| Outros nomes | CCSD, CCSD(T) | DFT, Kohn-Sham equations |
| Relacionados≠ | 3 | 4 |
| Resumo≠ | 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. | 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. |
| ScholarGateConjunto de dados ↗ |
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