Coupled-Cluster Imaginary-Time Evolution and the Coupled-Cluster Energy Variance
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866908945697734656 |
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| author | Ai, Yuhang Zhai, Huanchen Chan, Garnet Kin-Lic |
| author_facet | Ai, Yuhang Zhai, Huanchen Chan, Garnet Kin-Lic |
| contents | We discuss a coupled-cluster formalism for carrying out imaginary-time evolution from an arbitrary reference, and study the properties of the resulting evolution trajectories. The evolution converges to a solution of the standard coupled-cluster amplitude equations in the long-time limit if a finite valued limit exists, but when such a limit does not exist, the trajectories still contain additional information beyond the standard solutions. We introduce the coupled-cluster energy variance which through its minima identifies physically regularized coupled-cluster amplitudes when the solutions of the amplitude equations are unreasonable. We demonstrate the value of this formalism in several exploratory examples within single- and multi-reference coupled-cluster formulations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_06429 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Coupled-Cluster Imaginary-Time Evolution and the Coupled-Cluster Energy Variance Ai, Yuhang Zhai, Huanchen Chan, Garnet Kin-Lic Chemical Physics We discuss a coupled-cluster formalism for carrying out imaginary-time evolution from an arbitrary reference, and study the properties of the resulting evolution trajectories. The evolution converges to a solution of the standard coupled-cluster amplitude equations in the long-time limit if a finite valued limit exists, but when such a limit does not exist, the trajectories still contain additional information beyond the standard solutions. We introduce the coupled-cluster energy variance which through its minima identifies physically regularized coupled-cluster amplitudes when the solutions of the amplitude equations are unreasonable. We demonstrate the value of this formalism in several exploratory examples within single- and multi-reference coupled-cluster formulations. |
| title | Coupled-Cluster Imaginary-Time Evolution and the Coupled-Cluster Energy Variance |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2604.06429 |