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physics.chem-ph2023
Recovering Marcus Theory Rates and Beyond without the Need for Decoherence Corrections: The Mapping Approach to Surface Hopping
Joseph E. Lawrence, Jonathan R. Mannouch, Jeremy O. Richardson
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, a…
quant-ph2023
Detailed balance in mixed quantum-classical mapping approaches
Graziano Amati, Jonathan R. Mannouch, Jeremy O. Richardson
The violation of detailed balance poses a serious problem for the majority of current quasiclassical methods for simulating nonadiabatic dynamics. In order to analyze the severity…