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

Document Type

Article

Publication Date

4-7-2024

Abstract

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.

Identifier

85189701697 (Scopus)

Publication Title

Journal of Chemical Physics

External Full Text Location

https://doi.org/10.1063/5.0197822

e-ISSN

10897690

ISSN

00219606

PubMed ID

38557837

Issue

13

Volume

160

Grant

CHE200007

Fund Ref

University of Missouri-Kansas City

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