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Transition State Calculation for Rare Events

Speaker

Xiang Zhou, City University of Hong Kong

Time

2018.12.17 14:00-15:00

Venue

601 Pao Yue-Kong Library

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. We first review our work on theoretic and numerical progresses: the gentlest ascent dynamics (GAD) and the iterative minimization algorithm. We then present the recent work of the simplified GAD (joint with Shuting Gu) for the non-gradient system which reduces the cost of GAD by half. The application of the Allen-Cahen equation subject to the shear flow is presented to investigate the influence of the shear on the morphology of the transition state.