Theoretical and Numerical Advancement for Transition State Calculations

Prof. Zhou,Xiang
City University of Hong Kong

2017-06-27 ~ 2017-06-27


Science Building No. 1 1365


The transition states on potential energy surface belong to a class of special saddle points having only one unstable direction. They play key roles in the understanding the rare events like phase transitions and noise-induced transitions escaping a stable point. Many existing methods like dimer method have been widely used for finding transition state by local search. Here we review our work on theoretic and numerical progresses: the gentlest ascent dynamics  and the iterative minimization algorithm. We also introduce the  improvement for spatially-extended models by the aid of convex splitting method and the Multiscale GAD for effective dynamics (with Shuting Gu). The work is supported by HK GRF.