Theoretical and Numerical Advancement for Transition State Calculations
主 题: Theoretical and Numerical Advancement for Transition State Calculations
报告人: Prof. Xiang Zhou (City University of Hong Kong)
时 间: 2017-06-27 15:30-16:30
地 点: 理科一号楼1365室
Abstract: 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.