FSSH-2: Fewest Switches Surface Hopping with robust switching probability
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arXiv
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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866910301092315136 |
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| author | Araujo, Leonardo Lasser, Caroline Schmidt, Burkhard |
| author_facet | Araujo, Leonardo Lasser, Caroline Schmidt, Burkhard |
| contents | This study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method for mixed quantum-classical dynamics. It reformulates the standard FSSH hopping probability without non-adiabatic coupling vectors and allows for numerical time integration with larger step sizes. The advantages of FSSH-2 are demonstrated by numerical experiments for five different model systems in one and two spatial dimensions with up to three electronic states. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2401_10140 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | FSSH-2: Fewest Switches Surface Hopping with robust switching probability Araujo, Leonardo Lasser, Caroline Schmidt, Burkhard Computational Physics This study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method for mixed quantum-classical dynamics. It reformulates the standard FSSH hopping probability without non-adiabatic coupling vectors and allows for numerical time integration with larger step sizes. The advantages of FSSH-2 are demonstrated by numerical experiments for five different model systems in one and two spatial dimensions with up to three electronic states. |
| title | FSSH-2: Fewest Switches Surface Hopping with robust switching probability |
| topic | Computational Physics |
| url | https://arxiv.org/abs/2401.10140 |