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This content will become publicly available on April 1, 2025

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

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. 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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Award ID(s):
2302618 2302617
PAR ID:
10532439
Author(s) / Creator(s):
; ; ;
Publisher / Repository:
American Institute of Physics (AIP)
Date Published:
Journal Name:
The Journal of Chemical Physics
Volume:
160
Issue:
13
ISSN:
0021-9606
Page Range / eLocation ID:
132501
Subject(s) / Keyword(s):
Molecular dynamics software, Condensed phase systems, Absorption spectroscopy, Feynman path integral, Quantum effects
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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