  Molecular dynamics (MD) simulation based on Langevin equation has been widely
used in the study of structural, thermal properties of matters in difference
phases. Normally, the atomic dynamics are described by classical equations of
motion and the effect of the environment is taken into account through the
fluctuating and frictional forces. Generally, the nuclear quantum effects and
their coupling to other degrees of freedom are difficult to include in an
efficient way. This could be a serious limitation on its application to the
study of dynamical properties of materials made from light elements, in the
presence of external driving electrical or thermal fields. One example of such
system is single molecular dynamics on metal surface, an important system that
has received intense study in surface science. In this review, we summarize
recent effort in extending the Langevin MD to include nuclear quantum effect
and their coupling to flowing electrical current. We discuss its applications
in the study of adsorbate dynamics on metal surface, current-induced dynamics
in molecular junctions, and quantum thermal transport between different
reservoirs.
