标题： 定向过渡路径采样 显示英文标题

标题： Steered Transition Path Sampling

摘要： 我们引入了一种路径采样方法，用于获得任意随机动力学的统计特性。 该方法通过在时间上分解轨迹，估计满足进展约束的概率，根据该概率修改动力学，并重新加权以计算平均值。 由于进展约束可以表述为时间区间内事件的发生情况，因此该方法特别适用于控制动态事件电流的采样。 我们展示了该方法在计算势垒穿越问题中的转换概率以及在具有吸收态的强扩散系统中的生存概率，这些情况通过射击法难以处理。 我们讨论了该算法与其他方法的关系。 显示英文摘要

摘要： We introduce a path sampling method for obtaining statistical properties of an arbitrary stochastic dynamics. The method works by decomposing a trajectory in time, estimating the probability of satisfying a progress constraint, modifying the dynamics based on that probability, and then reweighting to calculate averages. Because the progress constraint can be formulated in terms of occurrences of events within time intervals, the method is particularly well suited for controlling the sampling of currents of dynamic events. We demonstrate the method for calculating transition probabilities in barrier crossing problems and survival probabilities in strongly diffusive systems with absorbing states, which are difficult to treat by shooting. We discuss the relation of the algorithm to other methods.