Is there a finite mobility for the one vibrational mode Holstein model? Implications from real time simulations.

Abstract

The question of whether there exists a finite mobility in the standard Holstein model with one vibrational mode on each site remains unclear. In this Communication, we approach this problem by employing the hierarchical equation of motion method to simulate model systems where the vibrational modes are dissipative. It is found that, as the friction becomes smaller, the charge carrier mobility increases significantly and a friction-free limit cannot be obtained. The current autocorrelation functions are also calculated for the friction-free Holstein model, and converged results cannot be obtained with an increase in the number of sites. Based on these observations, we conclude that a finite mobility cannot be defined for the standard Holstein model in the parameter regime explored in this work.