Method for obtaining polaron mobility using real and imaginary time path-integral quantum Monte Carlo

We developed a path-integral quantum Monte Carlo-based methodology for calculation of polaron mobility in systems with electron-phonon interaction. Within the method, the current-current correlation function in both the imaginary and real time is calculated in a numerically exact way. The choice of basis for representation of the path integral enabled us to reduce the sign problem and perform real-time calculations for longer times. The DC polaron mobility was extracted by performing analytic continuation that makes use of both the real and imaginary-time data. The method was applied to the Holstein polaron model in one dimension. We obtained reliable results for the temperature dependence of the Holstein polaron mobility for interactions ranging from weak to strong and temperatures that are not too low.

Automated summary

We developed a path-integral quantum Monte Carlo-based methodology to calculate polaron mobility in systems with electron-phonon interaction. The method accurately calculates the current-current correlation function in both imaginary and real time. By using a specific representation for the path integral, we were able to overcome the sign problem and perform real-time calculations for longer times. The DC polaron mobility was determined by analytic continuation of real and imaginary-time data, and the method was applied to the Holstein polaron model in one dimension.