Passerone D, Parrinello M
Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany.
Phys Rev Lett. 2001 Sep 3;87(10):108302. doi: 10.1103/PhysRevLett.87.108302. Epub 2001 Aug 17.
We present a practical method to generate classical trajectories with fixed initial and final boundary conditions. Our method is based on the minimization of a suitably defined discretized action. The method finds its most natural application in the study of rare events. Its capabilities are illustrated by nontrivial examples. The algorithm lends itself to straightforward parallelization, and when combined with ab initio molecular dynamics it promises to offer a powerful tool for the study of chemical reactions.
我们提出了一种实用方法，用于生成具有固定初始和最终边界条件的经典轨迹。我们的方法基于对适当定义的离散作用量进行最小化。该方法在稀有事件研究中找到了最自然的应用。通过非平凡的例子说明了它的能力。该算法易于直接并行化，并且与从头算分子动力学相结合时，有望为化学反应研究提供一个强大的工具。
