Multi-set variational quantum dynamics algorithm for simulating nonadiabatic dynamics on quantum computers
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arXiv
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866913884444557312 |
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| author | Li, Jingjing Li, Weitang Xiao, Xiaoxiao Liu, Limin Li, Zhendong Ren, Jiajun Fang, Weihai |
| author_facet | Li, Jingjing Li, Weitang Xiao, Xiaoxiao Liu, Limin Li, Zhendong Ren, Jiajun Fang, Weihai |
| contents | Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics, designing an expressive and shallow-depth parameterized quantum circuit (PQC) is a key difficulty. Here, we proposed a multi-set variational quantum dynamics algorithm (MS-VQD) tailored for nonadiabatic dynamics involving multiple electronic states. MS-VQD employs multiple PQCs to represent the electronic-nuclear coupled wavefunction, with each circuit adapting to the motion of nuclear wavepacket on a specific potential energy surface. By simulating excitation energy transfer dynamics in molecular aggregates described by the Frenkel-Holstein model, we demonstrated that MS-VQD achieves the same accuracy as traditional VQD while requiring significantly shallower PQCs. Notably, its advantage increases with the number of electronic states, making it suitable for simulating nonadiabatic quantum dynamics in complex molecular systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_07388 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Multi-set variational quantum dynamics algorithm for simulating nonadiabatic dynamics on quantum computers Li, Jingjing Li, Weitang Xiao, Xiaoxiao Liu, Limin Li, Zhendong Ren, Jiajun Fang, Weihai Chemical Physics Quantum Physics Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics, designing an expressive and shallow-depth parameterized quantum circuit (PQC) is a key difficulty. Here, we proposed a multi-set variational quantum dynamics algorithm (MS-VQD) tailored for nonadiabatic dynamics involving multiple electronic states. MS-VQD employs multiple PQCs to represent the electronic-nuclear coupled wavefunction, with each circuit adapting to the motion of nuclear wavepacket on a specific potential energy surface. By simulating excitation energy transfer dynamics in molecular aggregates described by the Frenkel-Holstein model, we demonstrated that MS-VQD achieves the same accuracy as traditional VQD while requiring significantly shallower PQCs. Notably, its advantage increases with the number of electronic states, making it suitable for simulating nonadiabatic quantum dynamics in complex molecular systems. |
| title | Multi-set variational quantum dynamics algorithm for simulating nonadiabatic dynamics on quantum computers |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2503.07388 |