Optimization-Based String Method for Finding Minimum Energy Path

作     者：Amit Samanta Weinan E 

作者机构：Program in Applied and Computational MathematicsPrinceton UniversityPrincetonNew JerseyUSA Department of Mathematics and Program in Applied and Computational MathematicsPrinceton UniversityPrincetonNew JerseyUSA Beijing International Center for Mathematical ResearchPeking UniversityBeijingChina 

出 版 物：《Communications in Computational Physics》 (计算物理通讯（英文）)

年 卷 期：2013年第14卷第7期

页      面：265-275页

核心收录：

学科分类：08[工学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：support by the Department of Energy under Grant No.DE-SC0002623 

主　　题：Rare events string method minimum energy path dislocation nucleation 

摘      要：We present an efficient algorithm for calculating the minimum energy path(MEP)and energy barriers between local minima on a multidimensional potential energy surface(PES).Such paths play a central role in the understanding of transition pathways between metastable *** method relies on the original formulation of the string method[***.B,66,052301(2002)],*** evolve a smooth curve along a direction normal to the *** algorithm works by performing minimization steps on hyperplanes normal to the *** the problem of finding MEP on the PES is remodeled as a set of constrained minimization *** provides the flexibility of using minimization algorithms faster than the steepest descent method used in the simplified string method[***.,126(16),164103(2007)].At the same time,it provides a more direct analog of the finite temperature string *** applicability of the algorithm is demonstrated using various examples.