Simulating Electron Transfer in a Molecular Triad within an Optical Cavity Using NISQ Computers
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866916206663958528 |
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| author | Lyu, Ningyi Khazaei, Pouya Geva, Eitan Batista, Victor S. |
| author_facet | Lyu, Ningyi Khazaei, Pouya Geva, Eitan Batista, Victor S. |
| contents | We present a quantum algorithm based on the Tensor-Train Thermo-Field Dynamics (TT-TFD) method to simulate the open quantum system dynamics of intramolecular charge transfer modulated by an optical cavity on noisy intermediate-scale quantum (NISQ) computers. We apply our methodology to a model that describes the $ππ^*$ to CT1 intermolecular charge transfer within the carotenoid-porphyrin-C60 molecular triad solvated in tetrahydrofuran (THF) and placed inside an optical cavity. We find how the dynamics is influenced by the cavity resonance frequency and strength of the light-matter interaction, showcasing the NISQ-based simulations to capture these effects. Furthermore, we compare the approximate predictions of Fermi's Golden Rule (FGR) rate theory and Ring-Polymer Molecular Dynamics (RPMD) to numerically exact calculations, showing the capabilitis of quantum computing methods to assess the limitations of approximate methods. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_09852 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Simulating Electron Transfer in a Molecular Triad within an Optical Cavity Using NISQ Computers Lyu, Ningyi Khazaei, Pouya Geva, Eitan Batista, Victor S. Chemical Physics We present a quantum algorithm based on the Tensor-Train Thermo-Field Dynamics (TT-TFD) method to simulate the open quantum system dynamics of intramolecular charge transfer modulated by an optical cavity on noisy intermediate-scale quantum (NISQ) computers. We apply our methodology to a model that describes the $ππ^*$ to CT1 intermolecular charge transfer within the carotenoid-porphyrin-C60 molecular triad solvated in tetrahydrofuran (THF) and placed inside an optical cavity. We find how the dynamics is influenced by the cavity resonance frequency and strength of the light-matter interaction, showcasing the NISQ-based simulations to capture these effects. Furthermore, we compare the approximate predictions of Fermi's Golden Rule (FGR) rate theory and Ring-Polymer Molecular Dynamics (RPMD) to numerically exact calculations, showing the capabilitis of quantum computing methods to assess the limitations of approximate methods. |
| title | Simulating Electron Transfer in a Molecular Triad within an Optical Cavity Using NISQ Computers |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2404.09852 |