Theoretical Chemistry Accounts

, 131:1118 | Cite as

Force reversed method for locating transition states

  • Keju Sun
  • Yonghui Zhao
  • Hai-Yan Su
  • Wei-Xue LiEmail author
Regular Article


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.


Potential energy surface Force reversed method Locating transition states 



Project supported by the National Natural Science Foundation of China (Grant No. 21103165, 20873142, 20733008).


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Copyright information

© Springer-Verlag 2012

Authors and Affiliations

  • Keju Sun
    • 1
    • 2
  • Yonghui Zhao
    • 1
    • 2
  • Hai-Yan Su
    • 1
    • 2
  • Wei-Xue Li
    • 1
    • 2
    Email author
  1. 1.State Key Laboratory of CatalysisDalian Institute of Chemical Physics, Chinese Academy of SciencesDalianChina
  2. 2.Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Center for Theoretical and Computational ChemistryDalianChina

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