Force reversed method for locating transition states |
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Authors: | Keju?Sun Yonghui?Zhao Hai-Yan?Su Email author" target="_blank">Wei-Xue?LiEmail author |
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Institution: | (1) State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, China;(2) Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Center for Theoretical and Computational Chemistry, Dalian, 116023, China |
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Abstract: | To identify the transition state accurately and efficiently on a high-dimensional potential energy surface is one of the most
important topics in kinetic studies on chemical reactions. We present here an algorithm to search the transition state by
so-called force reversed method, which only requires a rough reaction direction instead of knowing the initial state and final
state. Compared to the nudged elastic band method and the dimer method that require multiple images, the present algorithm
with only single image required saves significantly the computational cost. The algorithm was implemented in the first-principle
periodic total energy calculation package and applied successfully to several prototype surface processes such as the adsorbate
diffusion and dissociation on metal surfaces. The results indicate that the force reversed method is efficient, robust to
identify the transition state of various surface processes. |
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