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We implement a rare-event sampling scheme for quantifying the rate ofthermally-activated nonadiabatic transitions in the condensed phase. Our QM/MMmethodology uses the recently developed INAQS package to interface between anelementary electronic structure package and a popular open-source moleculardynamics software (GROMACS) to simulate an electron transfer event between twostationary ions in a solution of acetonitrile solvent molecules. Nonadiabaticeffects are implemented through a surface hopping scheme and our simulationsallow further quantitative insight into the participation ratio of solvent andthe effect of ion separation distance as far as facilitating electron transfer.We also demonstrate that the standard gas-phase approaches for treatingfrustrated hops and velocity reversal must be refined when working in thecondensed phase with many degrees of freedom. The code and methodologydeveloped here can be easily expanded upon and modified to incorporate othersystems, and should provide a great deal of new insight into a wide variety ofcondensed phase nonadiabatic phenomena.

On the use of QM/MM Surface Hopping simulations to understand thermally-activated rare event nonadiabatic transitions in the condensed phase