自动化势能面搜索方法新进展

The recent development of automated methods for potential energy surface exploration

本文简要介绍了势能面搜索的两个主要问题,即过渡态搜索和全局势能面搜索,并针对这两个问题介绍了本研究组最近发展的3种方法,即限制最小化双子算法、偏置势函数辅助限制性最小化双子算法以及势能面随机行走方法.这3种方法均只需计算一阶梯度,能够用于快速自动化的搜索过渡态以及势能面.通过几个典型例子分别说明了3种方法的特点及优势.

In this review, we briefly outline two key problems of potential energy surface searching, namely the location of the transition state and exploration of PES. Besides, we introduce three new methods developed recently： the constrained Broyden dimer method （CBD）, the bias potential constrained Broyden dimer method （BP-CBD） and the stochastic surface walking method （SSW）. By several example systems applying these methods, the feature of our methods is discussed, and the possibility for automated PES exploration for structure and pathway prediction is demonstrated.