Electronic decoherence along a single nuclear trajectory
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arXiv
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| Hauptverfasser: | , |
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| Format: | Preprint |
| Veröffentlicht: |
2025
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| _version_ | 1866911247728902144 |
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| author | Tu, Matisse Wei-Yuan Gross, E. K. U. |
| author_facet | Tu, Matisse Wei-Yuan Gross, E. K. U. |
| contents | We describe a novel approach to subsystem decoherence without the usual tracing-out of the environment. The subsystem of focus is described entirely by a pure state evolving non-unitarily along a single classical trajectory of its environment. The approach is deduced from the exact factorization framework for arbitrary systems of electrons and nuclei. The non-unitarity of the electronic dynamics arises exclusively fromnon-adiabatic correlations between electrons and nuclei. We demonstrate that the approach correctly describes the coherence gain and the subsequent decoherence for the example of a nuclear trajectory passing through an avoided crossing, the prototypical case where single-trajectory Ehrenfest dynamics fails to produce decoherence. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_08247 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Electronic decoherence along a single nuclear trajectory Tu, Matisse Wei-Yuan Gross, E. K. U. Chemical Physics We describe a novel approach to subsystem decoherence without the usual tracing-out of the environment. The subsystem of focus is described entirely by a pure state evolving non-unitarily along a single classical trajectory of its environment. The approach is deduced from the exact factorization framework for arbitrary systems of electrons and nuclei. The non-unitarity of the electronic dynamics arises exclusively fromnon-adiabatic correlations between electrons and nuclei. We demonstrate that the approach correctly describes the coherence gain and the subsequent decoherence for the example of a nuclear trajectory passing through an avoided crossing, the prototypical case where single-trajectory Ehrenfest dynamics fails to produce decoherence. |
| title | Electronic decoherence along a single nuclear trajectory |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2502.08247 |