The hydra string method: a novel means to explore potential energy surfaces and its application to granular materials

作     者：Moakler, Christopher Newhall, Katherine A. 

作者机构：Univ N Carolina Dept Phys & Astron Chapel Hill NC 27515 USA Univ N Carolina Dept Math Chapel Hill NC 27515 USA 

出 版 物：《GRANULAR MATTER》 (粒状物质)

年 卷 期：2022年第24卷第1期

页      面：24-24页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：National Science Foundation [DMS-1816394] 

主　　题：Transition path Frictionless soft spheres Stable packings Computational algorithm Energy landscape 

摘      要：We present a novel means to understand granular materials, the Hydra String Method (HSM). This is an efficient and autonomous way to trawl an arbitrary potential energy surface (or any similarly high dimensional function) that enumerates the saddle points, minima, and minimum energy paths between them. In doing so, it creates a reduced dimensional network representation of this surface. We also present a series of tests to choose optimized parameters for the application of the HSM. We apply this to the potential energy function of a granular system consisting of a configuration of bi-disperse, frictionless, soft spheres. Future work will make use of the found ensemble of transition pathways to statistically predict the dynamics of a system of grains.