论文标题
金属表面上的非绝热动态：最少的开关表面跳跃，电子松弛
Nonadiabatic dynamics at metal surfaces: fewest switches surface hopping with electronic relaxation
论文作者
论文摘要
提出了一种新方案，用于对金属表面附近的分子非绝热动力学进行建模。利用这种动力学的电荷转移特性来构建电子结构的有效降低表示。在此表示中，可以自然修改最少的开关表面跳跃（FSSH）方法，包括电子松弛（ER）。所得的FSSH-ER方法在广泛的耦合强度上有效，如应用于Anderson-Holstein模型的电子传递的测试所支持。未来的工作将将这一方案与从头算电子结构计算相结合。
A new scheme is proposed for modeling molecular nonadiabatic dynamics near metal surfaces. The charge-transfer character of such dynamics is exploited to construct an efficient reduced representation for the electronic structure. In this representation, the fewest switches surface hopping (FSSH) approach can be naturally modified to include electronic relaxation (ER). The resulting FSSH-ER method is valid across a wide range of coupling strength as supported by tests applied to the Anderson-Holstein model for electron transfer. Future work will combine this scheme with ab initio electronic structure calculations.
