Enregistré dans:
| Auteurs principaux: | , , |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | https://arxiv.org/abs/2401.06878 |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866911756879659008 |
|---|---|
| author | Dupuy, Lucien Rikus, Anton Maitra, Neepa T. |
| author_facet | Dupuy, Lucien Rikus, Anton Maitra, Neepa T. |
| contents | While surface-hopping has emerged as a powerful method to simulate non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherence corrections in the algorithm somewhat reduces its reliability. Here we propose a new scheme that eliminates these aspects, by combining the nuclear equation from the quantum trajectory surface-hopping approach with the electronic equation derived from the exact factorization approach. The resulting method, denoted QTSH-XF, places surface-hopping on a firmer ground and is shown to successfully capture dynamics in Tully models and in a linear vibronic coupling model of the photo-excited uracil cation. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_06878 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Exact-factorization-based surface-hopping without velocity adjustment Dupuy, Lucien Rikus, Anton Maitra, Neepa T. Chemical Physics While surface-hopping has emerged as a powerful method to simulate non-adiabatic dynamics in large molecules, the ad hoc nature of the necessary velocity adjustments and decoherence corrections in the algorithm somewhat reduces its reliability. Here we propose a new scheme that eliminates these aspects, by combining the nuclear equation from the quantum trajectory surface-hopping approach with the electronic equation derived from the exact factorization approach. The resulting method, denoted QTSH-XF, places surface-hopping on a firmer ground and is shown to successfully capture dynamics in Tully models and in a linear vibronic coupling model of the photo-excited uracil cation. |
| title | Exact-factorization-based surface-hopping without velocity adjustment |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2401.06878 |