The problem of studying structural transformation for going from one isomer to another through a transition state is one of considerable interest in chemistry. In this work, we would like to examine the efficiency of the replica exchange Monte Carlo strategy or parallel tempering to search potential energy surface describing the interaction between atoms in noble gas clusters. The systems chosen are both a pure noble gas cluster as well as those formed by two different noble gas entities. Location of minimal structures as well as transition state with the path connecting these three critical points has been carried out for different sizes. To understand the working principles of the parallel tempering method, distribution of structures found in different replicas has been analyzed and insights have been given as to how parallel tempering can be use effectively to handle this problem effectively.

中文翻译：

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纯和混合氩-氙团簇的基本反应路径的构建：基于平行回火的研究

研究从一种异构体通过过渡态到另一种异构体的结构转变问题是化学中相当有趣的问题之一。在这项工作中，我们想检查副本交换蒙特卡罗策略或平行回火的效率，以搜索描述惰性气体簇中原子之间相互作用的势能面。所选择的系统既是纯惰性气体簇，也是由两个不同的惰性气体实体形成的系统。对不同尺寸进行了最小结构的定位以及连接这三个关键点的路径的过渡状态。了解平行回火法的工作原理，