方法对比
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| 耦合簇 CCSD× | Möller-Plesset 摄动理论× | |
|---|---|---|
| 领域 | 量子计算 | 量子计算 |
| 方法族 | Machine learning | Machine learning |
| 起源年份≠ | 1966 | 1934 |
| 提出者≠ | Jiri Cizek | Christian Möller and Milton Plesset |
| 类型≠ | Electronic correlation method | Post-Hartree-Fock method |
| 开创性文献≠ | Cizek, J. (1966). On the correlation problem in atomic and molecular systems. Journal of Chemical Physics, 45, 4256–4266. link ↗ | Möller, C., Plesset, M. S. (1934). Note on an approximation treatment for many-electron systems. Physical Review, 46, 618–622. link ↗ |
| 别名≠ | CCSD, CCSD(T) | MP2, MP3, MP4 |
| 相关 | 3 | 3 |
| 摘要≠ | 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. | 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. |
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