On decoherence in surface hopping: the nonadiabaticity threshold
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arXiv
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866918103487610880 |
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| author | Runeson, Johan E. |
| author_facet | Runeson, Johan E. |
| contents | This work presents a strategy to efficiently and safely account for decoherence in the fewest switches surface hopping method. Standard decoherence corrections often lead to too strong coherence suppression. A simple and general solution to this problem is to restrict decoherence to regions of low nonadiabaticity measured by the dimensionless Massey parameter. The same threshold values are suitable for a variety of systems, regardless of their size and absolute energy scale. When restricted to uncoupled regions, a Gaussian overlap decoherence correction consistently leads to more accurate populations than using no correction. The article also examines under what circumstances it is appropriate to decohere instantaneously. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_18381 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | On decoherence in surface hopping: the nonadiabaticity threshold Runeson, Johan E. Chemical Physics Quantum Physics This work presents a strategy to efficiently and safely account for decoherence in the fewest switches surface hopping method. Standard decoherence corrections often lead to too strong coherence suppression. A simple and general solution to this problem is to restrict decoherence to regions of low nonadiabaticity measured by the dimensionless Massey parameter. The same threshold values are suitable for a variety of systems, regardless of their size and absolute energy scale. When restricted to uncoupled regions, a Gaussian overlap decoherence correction consistently leads to more accurate populations than using no correction. The article also examines under what circumstances it is appropriate to decohere instantaneously. |
| title | On decoherence in surface hopping: the nonadiabaticity threshold |
| topic | Chemical Physics Quantum Physics |
| url | https://arxiv.org/abs/2507.18381 |