Non-Markovianity increases transition path probability
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866909451650334720 |
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| author | Brünig, Florian N. Dalton, Benjamin A. Daldrop, Jan O. Netz, Roland R. |
| author_facet | Brünig, Florian N. Dalton, Benjamin A. Daldrop, Jan O. Netz, Roland R. |
| contents | Defining low-dimensional reaction coordinates is crucial for analyzing the dynamics of complex systems and for comparison with experiments. The maximal value of the transition-path probability along the reaction coordinate $x$, $p(\mathrm{TP}|x)$, is a common estimator for reaction-coordinate quality by comparing to the theoretical maximal value of 1/2 in the overdamped Markovian limit. We show by analytical arguments and simulations that for non-Markovian dynamics $p(\mathrm{TP}|x)$ is non-monotonic as a function of the memory time and exceeds 1/2 for long memory time. This disqualifies $p(\mathrm{TP}|x)$ as a criterion for reaction coordinate quality. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_04512 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Non-Markovianity increases transition path probability Brünig, Florian N. Dalton, Benjamin A. Daldrop, Jan O. Netz, Roland R. Chemical Physics Statistical Mechanics Biological Physics Defining low-dimensional reaction coordinates is crucial for analyzing the dynamics of complex systems and for comparison with experiments. The maximal value of the transition-path probability along the reaction coordinate $x$, $p(\mathrm{TP}|x)$, is a common estimator for reaction-coordinate quality by comparing to the theoretical maximal value of 1/2 in the overdamped Markovian limit. We show by analytical arguments and simulations that for non-Markovian dynamics $p(\mathrm{TP}|x)$ is non-monotonic as a function of the memory time and exceeds 1/2 for long memory time. This disqualifies $p(\mathrm{TP}|x)$ as a criterion for reaction coordinate quality. |
| title | Non-Markovianity increases transition path probability |
| topic | Chemical Physics Statistical Mechanics Biological Physics |
| url | https://arxiv.org/abs/2501.04512 |