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Nonadiabatic Dynamics with the Mapping Approach to Surface Hopping (MASH)

Year: 2025

Type: article

Abstract: The mapping approach to surface hopping (MASH) combines the rigor of quasiclassical mapping approaches with the pragmatism of surface hopping to obtain a practical trajectory-based method for simulating nonadiabatic dynamics in molecular systems. In this review, we outline the derivation of MASH, prove a number of important properties that ensure its reliability, and illustrate its accuracy for computing nonadiabatic rate constants as well as ultrafast photochemical dynamics.

Source: Repository for Publications and Research Data (ETH Zurich)

DOI: 10.3929/ethz-b-000732745

Authors: Richardson, Jeremy, Lawrence, Joseph, Mannouch, Jonathan R.

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W6966179801

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