Hierarchical Equations of Motion Solved with the Multiconfigurational Ehrenfest Ansatz
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arXiv
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| Auteurs principaux: | , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866915480390860800 |
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| author | Shi, Zhecun Zhou, Huiqiang Huang, Lei Xie, Rixin Wang, Linjun |
| author_facet | Shi, Zhecun Zhou, Huiqiang Huang, Lei Xie, Rixin Wang, Linjun |
| contents | Being a numerically exact method for the simulation of dynamics in open quantum systems, the hierarchical equations of motion (HEOM) still suffers from the curse of dimensionality. In this study, we propose a novel MCE-HEOM method, which introduces the multiconfigurational Ehrenfest (MCE) ansatz to the second quantization formalism of HEOM. Here, the MCE equations of motion are derived from the time-dependent variational principle in a composed Hilbert-Liouville space, and each MCE coherent-state basis can be regarded as having an infinite hierarchical tier, such that the truncation tier of auxiliary density operators in MCE-HEOM can also be considered to be infinite. As demonstrated in a series of representative spin-boson models, our MCE-HEOM significantly reduces the number of variational parameters and could efficiently handle the strong non-Markovian effect, which is difficult for conventional HEOM due to the requirement of a very deep truncation tier. Compared with MCE, MCE-HEOM reduces the number of effective bath modes and circumvents the initial samplings for finite temperature, eventually resulting in a huge reduction of computational cost. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_04872 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Hierarchical Equations of Motion Solved with the Multiconfigurational Ehrenfest Ansatz Shi, Zhecun Zhou, Huiqiang Huang, Lei Xie, Rixin Wang, Linjun Chemical Physics Quantum Physics Being a numerically exact method for the simulation of dynamics in open quantum systems, the hierarchical equations of motion (HEOM) still suffers from the curse of dimensionality. In this study, we propose a novel MCE-HEOM method, which introduces the multiconfigurational Ehrenfest (MCE) ansatz to the second quantization formalism of HEOM. Here, the MCE equations of motion are derived from the time-dependent variational principle in a composed Hilbert-Liouville space, and each MCE coherent-state basis can be regarded as having an infinite hierarchical tier, such that the truncation tier of auxiliary density operators in MCE-HEOM can also be considered to be infinite. As demonstrated in a series of representative spin-boson models, our MCE-HEOM significantly reduces the number of variational parameters and could efficiently handle the strong non-Markovian effect, which is difficult for conventional HEOM due to the requirement of a very deep truncation tier. Compared with MCE, MCE-HEOM reduces the number of effective bath modes and circumvents the initial samplings for finite temperature, eventually resulting in a huge reduction of computational cost. |
| title | Hierarchical Equations of Motion Solved with the Multiconfigurational Ehrenfest Ansatz |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2509.04872 |