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  A Size-Consistent Multi-State Mapping Approach to Surface Hopping

Lawrence, J. E., Mannouch, J., & Richardson, J. O. (2024). A Size-Consistent Multi-State Mapping Approach to Surface Hopping.

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2403.10627.pdf (Preprint), 2MB
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2403.10627.pdf
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File downloaded from arXiv at 2024-04-12
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2024
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https://arxiv.org/abs/2403.10627 (Preprint)
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 Creators:
Lawrence, J. E.1, 2, 3, Author
Mannouch, J.4, 5, Author           
Richardson, J. O.1, Author
Affiliations:
1Department of Chemistry and Applied Biosciences, ETH Zurich, ou_persistent22              
2Simons Center for Computational Physical Chemistry, New York University, ou_persistent22              
3Department of Chemistry, New York University, ou_persistent22              
4Hamburg Center for Ultrafast Imaging, Universität Hamburg , ou_persistent22              
5Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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Free keywords: Physics, Chemical Physics, physics.chem-ph
 Abstract: We develop a multi-state generalisation of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method to be able to treat systems with more than two electronic states. It differs from previous approaches in that it is size consistent and rigorously recovers the original two-state MASH in appropriate limits. We demonstrate the accuracy of the method by application to a series of model systems for which exact benchmark results are available, and find that the method is well suited to the simulation of photochemical relaxation processes.

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Language(s): eng - English
 Dates: 2024-03-15
 Publication Status: Published online
 Pages: 18
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: arXiv: 2403.10627
 Degree: -

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