Mean field theory of thermal energy transport in molecular junctions

Abstract

Mean field theory is applied to nonequilibrium thermal energy transport in a model molecular junction. An approximation to the total time-dependent heat current in the junction is constructed using an ensemble of Ehrenfest trajectories, and the average heat current in the steady state is obtained. The accuracy of this treatment is verified through benchmark comparisons with exact quantum mechanical results and various approximate quantum transport theories for the nonequilibrium spin-boson model. The performance of the multitrajectory Ehrenfest approach is found to be quite robust, displaying good accuracy in intermediate cases that remain elusive to many perturbative approximations and in the strong coupling limit where many methods break down. Thus, mean field theory and related trajectory-based approximate quantum dynamics methods emerge as a promising toolkit for the study of transport properties in nanoscale systems.