The Kramers turnover in terms of a macro-state projection on phase space
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866910441236594688 |
|---|---|
| author | Donati, Luca Schutte, Christof Weber, Marcus |
| author_facet | Donati, Luca Schutte, Christof Weber, Marcus |
| contents | We have investigated how Langevin dynamics is affected by the friction coefficient using the novel algorithm ISOKANN, which combines the transfer operator approach with modern machine learning techniques. ISOKANN describes the dynamics in terms of an invariant subspace projection of the Koopman operator defined in the entire state space, avoiding approximations due to dimensionality reduction and discretization. Our results are consistent with the Kramers turnover and show that in the low and moderate friction regimes, metastable macro-states and transition rates are defined in phase space, not only in position space. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_00211 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | The Kramers turnover in terms of a macro-state projection on phase space Donati, Luca Schutte, Christof Weber, Marcus Chemical Physics We have investigated how Langevin dynamics is affected by the friction coefficient using the novel algorithm ISOKANN, which combines the transfer operator approach with modern machine learning techniques. ISOKANN describes the dynamics in terms of an invariant subspace projection of the Koopman operator defined in the entire state space, avoiding approximations due to dimensionality reduction and discretization. Our results are consistent with the Kramers turnover and show that in the low and moderate friction regimes, metastable macro-states and transition rates are defined in phase space, not only in position space. |
| title | The Kramers turnover in terms of a macro-state projection on phase space |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2402.00211 |