SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic quantum dynamic simulations in condensed phases

SHARP pack, short for Surface Hopping And Ring Polymer package, is a highly-parallelized software with a modular structure developed to help widespread usage of approximate non-adiabatic dynamics methods which incorporate nuclear quantum effects into the condensed-phase molecular dynamics simulations. The latter is achieved through the extended phase space of a classical ring polymer, according to the Feynman’s imaginarytime path integral formalism, as implemented in the Ring Polymer Surface Hopping (RPSH) methodology. While SHARP pack comes with a spectrum of models and reaction conditions, the modular architecture allows the implementation of new models, methods, and reaction conditions for developing wider classes of approximate non-adiabatic dynamics methodologies.