Finding Transition States and Minimum Energy Paths with aimsChain
Prepared by Konstantin Lion, Sebastian Kokott and James Green
In this tutorial, we explore techniques for finding saddle points and minimum energy paths between a known start and end configuration. The described methods are often used to understand reaction mechanisms and barriers, protein folding, or ion diffusion in solids. As an application in this tutorial, we focus on finding the diffusion path of Li in battery materials.
Throughout this tutorial, we use the aimsChain package, an all-in-one package for various flavours of the chain of states methods for finding the minimum energy path. aimsChain is tightly integrated with FHI-aims.