ArticleThe journal of physical chemistry letters2024
Recovering Marcus Theory Rates and Beyond without the Need for Decoherence Corrections: The Mapping Approach to Surface Hopping.
Article in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Hybridized Local and Charge-Transfer Emitter With a Dual-Hindered Indoline Donor for Fast and Efficient Red Plastic Scintillators.Angewandte Chemie (International ed. in English) · 2026Article
- NATPS: Nonadiabatic Transition Path Sampling Using the Time-Reversible Mapping Approach to Surface Hopping.The journal of physical chemistry letters · 2026Article
- Critical Assessment of Curvature-Driven Surface Hopping Algorithms.Journal of chemical theory and computation · 2025Article
- Simulating Electronic Coherences Induced by Conical Intersections Using MASH: Application to Attosecond X-ray Spectroscopy.The journal of physical chemistry letters · 2025Article
- Polariton mediated electron transfer under the collective molecule-cavity coupling regime.Chemical science · 2025Article
- Time-Reversible Implementation of MASH for Efficient Nonadiabatic Molecular Dynamics.Journal of chemical theory and computation · 2025Article
- Toward a Correct Description of Initial Electronic Coherence in Nonadiabatic Dynamics Simulations.The journal of physical chemistry letters · 2024Article
- Quantum Quality with Classical Cost:The journal of physical chemistry letters · 2024Article
- Unraveling the mechanisms of triplet state formation in a heavy-atom free photosensitizer.Chemical science · 2024Article
- Exciton dynamics from the mapping approach to surface hopping: comparison with Förster and Redfield theories.Physical chemistry chemical physics : PCCP · 2024Article
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3 authors.
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Abstract
It is well-known that fewest-switches surface hopping (FSSH) fails to correctly capture the quadratic scaling of rate constants with diabatic coupling in the weak-coupling limit, as expected from Fermi's golden rule and Marcus theory. To address this deficiency, the most widely used approach is to introduce a "decoherence correction", which removes the inconsistency between the wave function coefficients and the active state. Here we investigate the behavior of a new nonadiabatic trajectory method, called the mapping approach to surface hopping (MASH), on systems that exhibit an incoherent rate behavior. Unlike FSSH, MASH hops between active surfaces deterministically and can never have an inconsistency between the wave function coefficients and the active state. We show that MASH not only can describe rates for intermediate and strong diabatic coupling but also can accurately reproduce the results of Marcus theory in the golden-rule limit, without the need for a decoherence correction. MASH is therefore a significant improvement over FSSH in the simulation of nonadiabatic reactions.
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