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Journal Article

A size-consistent multi-state mapping approach to surface hopping


Mannouch,  J.
Hamburg Center for Ultrafast Imaging, Universität Hamburg ;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Lawrence, J. E., Mannouch, J., & Richardson, J. O. (2024). A size-consistent multi-state mapping approach to surface hopping. The Journal of Chemical Physics, 160(24): 244112. doi:10.1063/5.0208575.

Cite as: https://hdl.handle.net/21.11116/0000-000F-2604-2
We develop a multi-state generalization 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 the appropriate limits. We demonstrate the accuracy of the method by applying it to a series of model systems for which exact benchmark results are available, and we find that the method is well suited to the simulation of photochemical relaxation processes.