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 paper, we briefly introduce two main problems of potential energy plane search, namely, transition state search and global potential energy plane search, and introduce three methods we recently developed in our group for these two problems, namely, the constrained minimization Gemini algorithm, bias The potential function aided limit minimization Gemini algorithm and the potential energy plane random walk method, all of these three methods only need to calculate the first-order gradient and can be used for the rapid and automatic search of the transition state and the potential energy surface.Through several typical examples, The characteristics and advantages of the method.