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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2505.11124 |
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| _version_ | 1866915289889767424 |
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| author | Xie, Yujuan Liu, Ruoxi Gu, Bing |
| author_facet | Xie, Yujuan Liu, Ruoxi Gu, Bing |
| contents | We develop a unified quantum geometric framework to understand reactive quantum dynamics. The critical roles of the quantum geometry of adiabatic electronic states in both adiabatic and non-adiabatic quantum dynamics are unveiled. A numerically exact, divergence-free topological quantum molecular dynamics method is developed through a discrete local trivialization of the projected electronic Hilbert space bundle over the nuclear configuration space. In this approach, the singular electronic quantum geometric tensor-Abelian for adiabatic dynamics and non-Abelian for non-adiabatic dynamics-is fully encoded in the global electronic overlap matrix. With numerical illustrations, it is demonstrated that atomic motion-whether adiabatic or non-adiabatic-is governed not only by the variation in electronic energies with nuclear configurations (potential energy surface) but also by the variation in electronic states (electronic quantum geometry). |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_11124 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Topological Quantum Molecular Dynamics Xie, Yujuan Liu, Ruoxi Gu, Bing Chemical Physics We develop a unified quantum geometric framework to understand reactive quantum dynamics. The critical roles of the quantum geometry of adiabatic electronic states in both adiabatic and non-adiabatic quantum dynamics are unveiled. A numerically exact, divergence-free topological quantum molecular dynamics method is developed through a discrete local trivialization of the projected electronic Hilbert space bundle over the nuclear configuration space. In this approach, the singular electronic quantum geometric tensor-Abelian for adiabatic dynamics and non-Abelian for non-adiabatic dynamics-is fully encoded in the global electronic overlap matrix. With numerical illustrations, it is demonstrated that atomic motion-whether adiabatic or non-adiabatic-is governed not only by the variation in electronic energies with nuclear configurations (potential energy surface) but also by the variation in electronic states (electronic quantum geometry). |
| title | Topological Quantum Molecular Dynamics |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2505.11124 |