Abstract
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.
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