SHARP pack, short for Surface Hopping and Ring Polymer package, is an open-source and user-friendly software with modular architecture for simulating multi-state non-adiabatic dynamics subject to nuclear quantum effects (NQEs). Its pilot version is available through our GitHub repository. Different model systems have been implemented including 2-state Tully models, 3-state Morse potentials, or a 2-state system coupled to a chain of N particles governed by Langevin dynamics. The models along with different reaction conditions can be chosen by simple keywords in the input file (param.in). Please consult with the test simulations provided in the directory example. A comprehensive manual will be available shortly.
Our main objective for future versions of the SHARP pack is to implement different classes of condensed-phase proton-coupled electron transfer reactions as well as improve/generalize the RPSH methodology at the core of the code. At the same time, the modular architecture of the code allows other users to plug in their own models or methods for assessment or further development.
