Sammenlign metoder
Gjennomgå de valgte metodene side om side; rader som avviker, er uthevet.
| Møller-Plesset perturbasjonsteori× | Koblet klynge CCSD× | |
|---|---|---|
| Fagfelt | Kvanteberegning | Kvanteberegning |
| Familie | Machine learning | Machine learning |
| Opprinnelsesår≠ | 1934 | 1966 |
| Opphavsperson≠ | Christian Möller and Milton Plesset | Jiri Cizek |
| Type≠ | Post-Hartree-Fock method | Electronic correlation method |
| Opprinnelig kilde≠ | Möller, C., Plesset, M. S. (1934). Note on an approximation treatment for many-electron systems. Physical Review, 46, 618–622. link ↗ | Cizek, J. (1966). On the correlation problem in atomic and molecular systems. Journal of Chemical Physics, 45, 4256–4266. link ↗ |
| Alias≠ | MP2, MP3, MP4 | CCSD, CCSD(T) |
| Relaterte | 3 | 3 |
| Sammendrag≠ | Möller-Plesset perturbation theory is a post-Hartree-Fock method that systematically corrects the HF reference by treating electron correlation as a perturbation. Introduced in 1934, MP theory provides increasingly accurate energy estimates (MP2, MP3, MP4, ...) by expanding the correlation energy in orders of perturbation. | 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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