When nonadiabatic dynamics are described on the basis of trajectories, severe trajectory branching occurs when the nuclear wave packets on some potential energy surfaces are reflected while those on the remaining surfaces are not. As a result, the traditional Ehrenfest mean field (EMF) approximation breaks down. In this study, two versions of the branching corrected mean field (BCMF) method are proposed. Namely, when trajectory branching is identified, BCMF stochastically selects either the reflected or the nonreflected group to build the new mean field trajectory or splits the mean field trajectory into two new trajectories with the corresponding weights. As benchmarked in six standard model systems and an extensive model base with two hundred diverse scattering models, BCMF significantly improves the accuracy while retaining the high efficiency of the traditional EMF. In fact, BCMF closely reproduces the exact quantum dynamics in all investigated systems, thus highlighting the essential role of branching correction in nonadiabatic dynamics simulations of general systems.

中文翻译：

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非绝热动力学的分支校正均值场方法。

当基于轨迹描述非绝热动力学时，当某些势能面上的核波包被反射而其余面上的那些不反射时，就会发生严重的轨迹分支。结果，传统的Ehrenfest平均场（EMF）近似分解了。在这项研究中，提出了两种版本的分支校正平均场（BCMF）方法。即，当识别出轨迹分支时，BCMF随机选择反射组或非反射组以建立新的平均场轨迹，或将平均场轨迹分为具有相应权重的两个新轨迹。以六个标准模型系统为基准，并建立了具有200个不同散射模型的广泛模型库，BCMF大大提高了精度，同时保留了传统EMF的高效率。实际上，BCMF在所有研究的系统中都精确地再现了精确的量子动力学，从而突出了分支校正在一般系统的非绝热动力学仿真中的重要作用。