Van 't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, Science Park 904, Amsterdam 1098 XH, The Netherlands.
Engineering Laboratory, University of Cambridge, Trumpington Street, Cambridge CB2 1PZ, United Kingdom.
Phys Rev Lett. 2018 Jun 22;120(25):250601. doi: 10.1103/PhysRevLett.120.250601.
We introduce a novel transition path (TPS) sampling scheme employing nested sampling. Analogous to how nested sampling explores the entire configurational phase space for atomistic systems, nested TPS samples the entire available trajectory space in one simulation. Thermodynamic and path observables can be constructed a posteriori for all temperatures simultaneously. We exploit this to compute the rate of rare processes at arbitrarily low temperature through the coupling to easily accessible rates at high temperature. We illustrate the method on several model systems.
我们介绍了一种新的过渡路径（TPS）采样方案，采用嵌套采样。类似于嵌套采样如何探索原子系统的整个构相空间，嵌套 TPS 在一次模拟中对整个可用轨迹空间进行采样。可以在所有温度下同时构建热力学和路径观测值。我们通过与高温下容易获得的速率进行耦合，利用这一点来计算任意低温下稀有过程的速率。我们在几个模型系统上演示了该方法。
