SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic dynamics simulations[Formula presented]

Authors

Dil K. Limbu, New Jersey Institute of Technology
Farnaz A. Shakib, New Jersey Institute of Technology

Document Type

Article

Publication Date

3-1-2024

Abstract

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 while incorporating nuclear quantum effects into molecular dynamics simulations. This is achieved through the extended phase space of a classical ring polymer, according to Feynman's imaginary time path integral formalism, as implemented in the Ring Polymer Surface Hopping (RPSH). While SHARP pack comes with a spectrum of built-in models, the modular architecture allows the implementation of new models, methods, and reaction conditions for developing wider classes of approximate non-adiabatic dynamics methodologies.

Identifier

85179821501 (Scopus)

Publication Title

Software Impacts

External Full Text Location

https://doi.org/10.1016/j.simpa.2023.100604

e-ISSN

26659638

Volume

19

Recommended Citation

Limbu, Dil K. and Shakib, Farnaz A., "SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic dynamics simulations[Formula presented]" (2024). Faculty Publications. 612.
https://digitalcommons.njit.edu/fac_pubs/612