Efficient Simulation of Non-Markovian Path Integrals via Imaginary Time Evolution of an Effective Hamiltonian
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arXiv
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| Auteurs principaux: | , , , , |
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| Format: | Preprint |
| Publié: |
2026
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| _version_ | 1866915798518333440 |
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| author | Yang, Xiaoyu Liu, Limin Zhao, Wencheng Ren, Jiajun Fang, Wei-Hai |
| author_facet | Yang, Xiaoyu Liu, Limin Zhao, Wencheng Ren, Jiajun Fang, Wei-Hai |
| contents | Accurately simulating the non-Markovian dynamics of open quantum systems remains a significant challenge. While the recently proposed time-evolving matrix product operator (TEMPO) algorithm based on path integrals successfully circumvents the exponential scaling associated with memory length, its reliance on layer-by-layer tensor contractions and compressions leads to steep scaling with respect to the system Hilbert space dimension. In this work, we introduce the effective Hamiltonian-based TEMPO (EH-TEMPO) algorithm, which reformulates the calculation of the Feynman-Vernon influence functional as an imaginary time evolution governed by an effective Hamiltonian. We demonstrate that this effective Hamiltonian admits a highly compact matrix product operator representation, enabling substantial compression with negligible loss of accuracy. Combining a one-shot global evolution with a backward retrieval approach, EH-TEMPO significantly reduces algorithmic complexity and is naturally suited for GPU acceleration. We benchmark the method against the process tensor TEMPO algorithm using the 7-site Fenna-Matthews-Olson complex model. The results demonstrate that EH-TEMPO achieves numerically exact accuracy with superior efficiency, delivering speedups of up to 17.5x on GPU hardware compared to standard CPU implementations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_13797 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Efficient Simulation of Non-Markovian Path Integrals via Imaginary Time Evolution of an Effective Hamiltonian Yang, Xiaoyu Liu, Limin Zhao, Wencheng Ren, Jiajun Fang, Wei-Hai Chemical Physics Accurately simulating the non-Markovian dynamics of open quantum systems remains a significant challenge. While the recently proposed time-evolving matrix product operator (TEMPO) algorithm based on path integrals successfully circumvents the exponential scaling associated with memory length, its reliance on layer-by-layer tensor contractions and compressions leads to steep scaling with respect to the system Hilbert space dimension. In this work, we introduce the effective Hamiltonian-based TEMPO (EH-TEMPO) algorithm, which reformulates the calculation of the Feynman-Vernon influence functional as an imaginary time evolution governed by an effective Hamiltonian. We demonstrate that this effective Hamiltonian admits a highly compact matrix product operator representation, enabling substantial compression with negligible loss of accuracy. Combining a one-shot global evolution with a backward retrieval approach, EH-TEMPO significantly reduces algorithmic complexity and is naturally suited for GPU acceleration. We benchmark the method against the process tensor TEMPO algorithm using the 7-site Fenna-Matthews-Olson complex model. The results demonstrate that EH-TEMPO achieves numerically exact accuracy with superior efficiency, delivering speedups of up to 17.5x on GPU hardware compared to standard CPU implementations. |
| title | Efficient Simulation of Non-Markovian Path Integrals via Imaginary Time Evolution of an Effective Hamiltonian |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2602.13797 |