We benchmark and improve the independent electron surface-hopping
(IESH) method developed by J. C. Tully’s group for nonadiabatic
simulations near metal surfaces. We have incorporated decoherence
within the IESH method as well as implemented a scheme for the accurate
calculation of diabatic populations. We benchmark the original IESH
method with the above inclusions for a model system to calculate rate
constants and long-time populations. The original IESH method fails
to capture the detailed balance for some of the parameters, which
is corrected with the inclusion of decoherence and accurate calculation
of diabatic populations. Total rate constants are well captured both
within the original IESH method as well as within our modified IESH.
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