ArticlePhysical chemistry chemical physics : PCCP2024
Exciton dynamics from the mapping approach to surface hopping: comparison with Förster and Redfield theories.
Article in Physical chemistry chemical physics : PCCP, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Simulating Electronic Coherences Induced by Conical Intersections Using MASH: Application to Attosecond X-ray Spectroscopy.The journal of physical chemistry letters · 2025Article
- Nuclear quantum effects slow down the energy transfer in biological light-harvesting complexes.Science advances · 2025Article
- 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
Corrections and comments
- Erratum issued
Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We compare the recently introduced multi-state mapping approach to surface hopping (MASH) with the Förster and Redfield theories of excitation energy transfer. Whereas Förster theory relies on weak coupling between chromophores, and Redfield theory assumes the electronic excitations to be weakly coupled to fast chromophore vibrations, MASH is free from any perturbative or Markovian approximations. We illustrate this with an example application to the rate of energy transfer in a Frenkel-exciton dimer, showing that MASH interpolates correctly between the opposing regimes in which the Förster and Redfield results are reliable. We then compare the three methods for a realistic model of the Fenna-Matthews-Olson complex with a structured vibrational spectral density and static disorder in the excitation energies. In this case there are no exact results for comparison so we use MASH to assess the validity of Förster and Redfield theories. We find that Förster theory is the more accurate of the two on the picosecond timescale, as has been shown previously for a simpler model of this particular light-harvesting complex. We also explore various ways to sample the initial electronic state in MASH and find that they all give very similar results for exciton dynamics.
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