论文标题
九头蛇弦方法：一种新颖的方法，用于探索势能表面及其在颗粒材料中的应用
The Hydra String Method: A Novel Means to Explore Potential Energy Surfaces and its Application to Granular Materials
论文作者
论文摘要
颗粒状材料是一种无处不在但不理所当然的媒体。已经开发出许多不同的方法和技术来了解它们表现出的许多复杂行为，但没有一个完全成功的行为。我们提出了一种新颖的方法来了解颗粒材料，即Hydra String方法（HSM）。这是一种有效且自主的方式，可以搜索任意势能表面（或任何类似的高维函数），它列举了鞍点，最小值和它们之间的最小能量路径。在此过程中，它创建了此功能的尺寸网络表示。我们还提出了一系列测试，以选择用于应用HSM的优化参数。我们将其应用于颗粒系统的势能函数，该颗粒系统由无摩擦软球的二分散构型组成。未来的工作将利用发现的过渡途径的整体来统计预测晶粒系统的动态。
Granular materials are a ubiquitous yet ill-understood class of media. Many different approaches and techniques have been developed to understand the many complex behaviors they exhibit but none have been completely successful. 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 function. 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 bidisperse configuration of 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.
