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| Natura: | Preprint |
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2025
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| Accesso online: | https://arxiv.org/abs/2511.05794 |
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| _version_ | 1866918362780532736 |
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| author | Ha, Jong-Kwon Kim, Seong Ho Min, Seung Kyu |
| author_facet | Ha, Jong-Kwon Kim, Seong Ho Min, Seung Kyu |
| contents | We propose mixed quantum-classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that incorporating the second-order electron-nuclear correlation terms from the exact coupled time-dependent Schrödinger equations is essential to recover both correct phase dynamics and complete electronic (de)coherence, including their effect on nuclear forces. Benchmark calculations on one- and two-dimensional model systems confirm that the approach accurately captures key nonadiabatic features. The equations therefore provide a rigorous first-principles foundation for mixed quantum-classical description of coupled electron-nuclear dynamics, bringing electronic coherence and phase evolution-long treated through separate heuristic corrections-into a single unified and systematically derived framework. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_05794 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Unifying Decoherence and Phase Evolution in Mixed Quantum-Classical Dynamics through Exact Factorization Ha, Jong-Kwon Kim, Seong Ho Min, Seung Kyu Chemical Physics We propose mixed quantum-classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that incorporating the second-order electron-nuclear correlation terms from the exact coupled time-dependent Schrödinger equations is essential to recover both correct phase dynamics and complete electronic (de)coherence, including their effect on nuclear forces. Benchmark calculations on one- and two-dimensional model systems confirm that the approach accurately captures key nonadiabatic features. The equations therefore provide a rigorous first-principles foundation for mixed quantum-classical description of coupled electron-nuclear dynamics, bringing electronic coherence and phase evolution-long treated through separate heuristic corrections-into a single unified and systematically derived framework. |
| title | Unifying Decoherence and Phase Evolution in Mixed Quantum-Classical Dynamics through Exact Factorization |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2511.05794 |