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

Dil K. Limbu, Farnaz A. Shakib

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish (US)
Article number100604
JournalSoftware Impacts
Volume19
DOIs
StatePublished - Mar 2024

All Science Journal Classification (ASJC) codes

  • Software

Keywords

  • Mixed quantum–classical dynamics
  • Non-adiabatic dynamics
  • Nuclear quantum effects
  • Ring polymer surface hopping

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