Force reversed method for locating transition states
- 331 Downloads
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.
KeywordsPotential energy surface Force reversed method Locating transition states
Project supported by the National Natural Science Foundation of China (Grant No. 21103165, 20873142, 20733008).
- 1.Hratchian HP, Schlegel HB (2005) In: Dykstra C, Frenking G, Kim K, Scuseria G (eds) Finding minima transition states and following reaction pathways on ab initio potential energy surfaces in theory and application of computational chemistry: the first forty years. Elsevier, AmsterdamGoogle Scholar
- 13.Ren WEW, Vanden-Eijnden E (2002) Phys Rev B 66:052301Google Scholar
- 14.Jónsson H, Mills G, Jacobsen KW (1998) In: Berne BJ, Ciccotti G, Coker DF (eds) Nudged elastic band method for finding minimum energy paths of transitions in classical and quantum dynamics in condensed phase simulations. World Scientific, SingaporeGoogle Scholar
- 17.Henkelman G, Jóhannesson G, Jónsson H (2000) In: Schwartz SD (ed) Methods for finding saddle points and minimum energy paths in progress on theoretical chemistry and physics. Kluwer Academic, New YorkGoogle Scholar