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 transi- tion 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 cal- culation package and applied successfully to several prototype surface processes such as the adsorbate diffusion and disso- ciation 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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