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In this article we show how Ehrenfest mean field theory can be made both amore accurate and efficient method to treat nonadiabatic quantum dynamics bycombining it with the generalized quantum master equation framework. Theresulting mean field generalized quantum master equation (MF-GQME) approach isa non-perturbative and non-Markovian theory to treat open quantum systemswithout any restrictions on the form of the Hamiltonian that it can be appliedto. By studying relaxation dynamics in a wide range of dynamical regimes,typical of charge and energy transfer, we show that MF-GQME provides a muchhigher accuracy than a direct application of mean field theory. In addition,these increases in accuracy are accompanied by computational speed-ups ofbetween one and two orders of magnitude that become larger as the systembecomes more nonadiabatic. This combination of quantum-classical theory andmaster equation techniques thus makes it possible to obtain the accuracy ofmuch more computationally expensive approaches at a cost lower than even meanfield dynamics, providing the ability to treat the quantum dynamics ofatomistic condensed phase systems for long times.

Accurate nonadiabatic quantum dynamics on the cheap: making the most of mean field theory with master equations