论文标题
将浆果力效应纳入最少的开关算法：交叉杂交和电子退化的情况
Incorporating Berry Force Effects into The Fewest Switches Surface Hopping Algorithm: Intersystem Crossing and The Case of Electronic Degeneracy
论文作者
论文摘要
我们提出了一种在四个电子状态之间建模的跨系统交叉交叉（ISC）动力学的初步表面跳跃方法：一个单重线和一个（三重归化）三重态。为了结合所有浆果力效应，该算法要求在沿着与三胞胎歧管相关的绝热表面移动时，\ mycomment {也必须跟踪准渗透指数（类似于每个轨迹的“ $ M_S $”量子号）。对于一个简单的模型问题，我们发现我们的算法可以捕获大量的新物理学，为将来的模拟为更大，更现实的（甚至{\ em ab ab ab sibio}）拟定了阶段。
We present a preliminary surface-hopping approach for modeling intersystem crossing (ISC) dynamics between four electronic states: one singlet and one (triply degenerate) triplet. In order to incorporate all Berry force effects, the algorithm requires that, when moving along an adiabatic surface associated with the triplet manifold, \mycomment{one must also keep track of a quasi-diabatic index (akin to a "$m_s$" quantum number) for each trajectory. For a simple model problem, we find that a great deal of new physics can be captured by our algorithm, setting the stage for larger, more realistic (or perhaps even {\em ab initio}) simulations in the future.
