Detail:
Abstract: In this talk, I will introduce our recent development for the SSW package, including Stochastic Surface Walking method (SSW) and Double-Ended Surface Walking (DESW) method, and apply the package for resolving the reaction pathways in catalysis and solid phase transition. The SSW method is designed for the global optimization of structure on potential energy surface (PES), while maintaining the pathway information during structure search. By adding bias potentials and performing local relaxation repeatedly, SSW method can perturb smoothly the structure from one minimum to another following a random direction. The SSW method in combination with DESW method can be utilized for finding unknown structures and predicting chemical reactivity from molecules to solids. Using these methods, we recently studied a number of important systems, e.g. ZrO2 tetragonal-to-monoclinic phase transition, heterophase junction structures in photocatalysts, and dynamic catalyst structure evolution in H2 evolution.. Biosketch: Prof. Zhipan Liu received his B.S. from Shanghai Jiaotong University in 2000 and his Ph.D from Queen’s University of Belfast (U.K.) in 2003. He was a post-doctoral associate at University of Cambridge (U.K.) from 2003 to 2005 and a full professor in Department of Chemistry at Fudan University from 2005. He has been awarded a number of prestigious awards, including IUPAC Prize for Young Chemists (2004), National Science Fund for Distinguished Young Scholars (2009), Changjiang Scholar of Ministry of Eductation (2013), etc. His major research interests include (i) Theoretical surface science; (ii) First-principles reaction dynamics; (iii) Heterogeneous and biological catalysis; (iv) Electronic structure calculations. More than 100 scientific papers have been published since 2001, including 21 papers in J. Am. Chem. Soc., 5 papers in Phys. Rev. Lett., 1 in Angew. Chem. Int. Ed. These published papers have been cited over 4400 times.
