Structure prediction and pathway searching are the main theme of modern computational simulation, which are essential for understanding the thermodynamics and kinetics properties of materials. While molecular dynamics (MD) has been widely utilized as a general tool for exploring the PES and simulating chemical reactions, its predictive power drops substantially for systems with large dimensionality or high barriers, such as those in protein folding or carbon nanotube growth. We have recently proposed an unbiased general-purpose potential energy surface (PES) searching method for both the structure and the pathway prediction of a complex system. The method is based on the idea of bias-potential-driven dynamics and Metropolis Monte Carlo. A central feature of the method is able to perturb smoothly a structural configuration toward a new configuration and simultaneously has the ability to surmount the high barrier in the path. We apply the method for locating the global minimum (GM) of a range of materials, from molecules to crystals. By combining the transition state searching method (DESW) with the SSW pathway sampling, we also investigate the mechanism for chemical reactions occurring on surfaces as well as those related to solid-solid phase transition. 1. Zhang, Xiao-Jie; Shang, Cheng and  Liu, Zhi-Pan *, �Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions�  J. Chem. Theory Comput ,  2013, 9, 5745 2. Zhang, Xiao-Jie; Shang, Cheng and  Liu, Zhi-Pan *, �From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure and Pathway Prediction of Complex Material�   J. Chem. Theory Comput ,  2013, 9, 3252 3. Shang, Cheng and Liu, Zhi-Pan *;�Stochastic Surface Walking Method for Structure Prediction and Pathway Searching�,   J. Chem. Theory Comput ,  2013, 9, 1838

Stochastic surface walking method for structure prediction and pathway searching

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.