基于分叉修正面跳跃轨线的绝热和透热布居计算方法

对标准散射问题的非绝热动力学模拟，分叉修正面跳跃已被证明是一种可提高传统最少面跳跃性能的可靠方法[J. Chem. Phys. 150，164101 (2019)]. 本文研究了如何分析分叉修正面跳跃轨线，以得到可靠的绝热和透热布居. 研究了一系列一维二能级散射模型，以量子精确解和最少面跳跃结果为参考，发现分叉修正面跳跃方法可以得到接近精确解的含时布居. 特别地，不同的轨线分析方法在不同的表象下会得到明显不同的结果. 具体来说，轨线占据数方法在计算绝热态布居时表现更好，而波函数方法可以得到更可靠的透热态布居.

Interpretation of Adiabatic and Diabatic Populations from Trajectories of Branching Corrected Surface Hopping

The branching corrected surface hopping (BCSH) has been demonstrated as a robust approach to improve the performance of the traditional fewest switches surface hopping (FSSH) for nonadiabatic dynamics simulations of standard scattering problems [J. Chem. Phys. 150, 164101 (2019)]. Here, we study how reliable populations of both adiabatic and diabatic states can be interpreted from BCSH trajectories. Using exact quantum solutions and FSSH results as references, we investigate a series of one-dimensional two-level scattering models and illustrate that excellent timedependent populations can be obtained by BCSH. Especially, we show that different trajectory analysis strategies produce noticeable differences in different representations. Namely, the method based on active states performs better to get populations of adiabatic states, while the method based on wavefunctions produces more reliable results for populations of diabatic states.