DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations

London, Nathan; Limbu, Dil K.; Momeni, Mohammad R.; Shakib, Farnaz A.

doi:10.1063/5.0197822

Title: DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations

Journal Article · 31 March 2024 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0197822 · OSTI ID:2331274

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University of Missouri-Kansas City, MO (United States); University of Missouri-Kansas City
University of Missouri-Kansas City, MO (United States); New Jersey Institute of Technology, Newark, NJ (United States)
University of Missouri-Kansas City, MO (United States)
New Jersey Institute of Technology, Newark, NJ (United States)

DL_POLY Quantum 2.0, a vastly expanded software based on DL_POLY Classic 1.10, is a highly parallelized computational suite written in FORTRAN77 with a modular structure for incorporating nuclear quantum effects into large-scale/long-time molecular dynamics simulations. This is achieved by presenting users with a wide selection of state-of-the-art dynamics methods that utilize the isomorphism between a classical ring polymer and Feynman’s path integral formalism of quantum mechanics. Here, the flexible and user-friendly input/output handling system allows the control of methodology, integration schemes, and thermostatting. DL_POLY Quantum is equipped with a module specifically assigned for calculating correlation functions and printing out the values for sought-after quantities, such as dipole moments and center-of-mass velocities, with packaged tools for calculating infrared absorption spectra and diffusion coefficients.

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Research Organization:: University of Missouri-Kansas City, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Science Foundation (NSF)

Grant/Contract Number:: SC0024512

OSTI ID:: 2331274

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 13 Vol. 160; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Parallelized computational platform
open-source software
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spectroscopy

Title: DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations

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