  Based on generalized quantum Langevin equations for the tight-binding wave
function amplitudes and lattice displacements, electron and phonon quantum
transport are obtained exactly using molecular dynamics (MD) in the ballistic
regime. The electron-phonon interactions can be handled with a quasi-classical
approximation. Both charge and energy transport and their interplay can be
studied. We compare the MD results with that of a fully quantum mechanical
nonequilibrium Green's function (NEGF) approach for the electron currents. We
find a ballistic to diffusive transition of the electron conduction in one
dimensional chains as the chain length increases.
