Time-dependent orbital-optimized coupled-cluster methods families for fermion-mixtures dynamics
Fuente:
arXiv
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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866910514744918016 |
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| author | Lang, Haifeng Sato, Takeshi |
| author_facet | Lang, Haifeng Sato, Takeshi |
| contents | Five time-dependent orbital optimized coupled-cluster (TD-ooCC) methods, of which four can converge to the complete active space self-consistent-field method, are presented for fermion-mixtures with arbitrary fermion kinds and numbers. Truncation schemes maintaining the intragroup orbital rotation invariance, as well as equations of motion of CC amplitudes and orbitals, are derived. Present methods are compact CC-parameterization alternatives to the time-dependent multiconfiguration self-consistent-field method for systems consisting of arbitrarily different kinds and numbers of interacting fermions. Theoretical analysis of applications of present methods to various chemical systems are reported. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_04275 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Time-dependent orbital-optimized coupled-cluster methods families for fermion-mixtures dynamics Lang, Haifeng Sato, Takeshi Chemical Physics Atomic Physics Computational Physics Five time-dependent orbital optimized coupled-cluster (TD-ooCC) methods, of which four can converge to the complete active space self-consistent-field method, are presented for fermion-mixtures with arbitrary fermion kinds and numbers. Truncation schemes maintaining the intragroup orbital rotation invariance, as well as equations of motion of CC amplitudes and orbitals, are derived. Present methods are compact CC-parameterization alternatives to the time-dependent multiconfiguration self-consistent-field method for systems consisting of arbitrarily different kinds and numbers of interacting fermions. Theoretical analysis of applications of present methods to various chemical systems are reported. |
| title | Time-dependent orbital-optimized coupled-cluster methods families for fermion-mixtures dynamics |
| topic | Chemical Physics Atomic Physics Computational Physics |
| url | https://arxiv.org/abs/2407.04275 |