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.

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用于平衡和非平衡分子动力学模拟的半经典广义朗之万方程

基于朗之万方程的分子动力学（MD）模拟已广泛应用于不同相物质的结构、热学性质研究。通常，原子动力学由经典运动方程描述，并通过波动和摩擦力来考虑环境的影响。通常，核量子效应及其与其他自由度的耦合很难以有效的方式包含在内。在存在外部驱动电场或热场的情况下，这可能会严重限制其应用于研究由轻元素制成的材料的动力学特性。这种系统的一个例子是金属表面的单分子动力学，这是一个在表面科学中得到深入研究的重要系统。在这次审查中，我们总结了最近在扩展 Langevin MD 以包括核量子效应及其与流动电流的耦合方面所做的努力。我们讨论了它在金属表面吸附动力学、分子连接中电流诱导动力学以及不同储层之间的量子热传输研究中的应用。