Local Cluster expansion for activation barriers
Hello,
I have a question regarding constructing the cluster expansion for the activation barrier (known as Local cluster expansion). I want to find the Kinetically Resolved Activation (KRA) barrier for any atomic configuration which is required for the Kinetic Monte Carlo (KMC) simulation. So, I need to construct the cluster expansion (CE) of that. I am wondering if CLEASE has any built-in function which can get the KRA as an input (instead of the total energy) to formulate CE?
Ali