GitHub repository: sxu39/GC-Constrained-PIHMC
Primary language: C++
Created: 2023-10-25T09:15:08Z
Description: An algorithm for electrochemical PCET simulations in which NQEs are explicitly treated by PIMC combined with a constrained GC-HMC sampling workflow. This is the upload of our initial version. Optimizations for the framework of this constrained GC-PIHMC sampling  workflow will be updated in the next version.