Quantum thermal transport from classical molecular dynamics

Abstract

Using a generalized Langevin equation of motion, quantum thermal transport is obtained from classical molecular dynamics. This is possible because the heat baths are represented by random noises obeying quantum Bose-Einstein statistics. The numerical method gives asymptotically exact results in both the low-temperature ballistic transport regime and the high-temperature strongly nonlinear classical regime. The method is a quasiclassical approximation to the quantum transport problem. A one-dimensional quartic on-site model is used to demonstrate the crossover from ballistic to diffusive thermal transport. © 2007 The American Physical Society.