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NQCDynamics.jl : a Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase
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Gardner, James, Douglas-Gallardo, Oscar A., Stark, Wojciech G., Westermayr, Julia, Janke, Svenja Maria, Habershon, Scott and Maurer, Reinhard J. (2022) NQCDynamics.jl : a Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase. The Journal of Chemical Physics, 156 (17). 174801 . doi:10.1063/5.0089436 ISSN 0021-9606.
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WRAP-NQCDynamics-jl-a-julia-package-nonadiabatic-quantum-classical-2022.pdf - Accepted Version - Requires a PDF viewer. Download (1130Kb) | Preview |
Official URL: http://dx.doi.org/10.1063/5.0089436
Abstract
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development, code sharing and uptake of newly developed dynamics methods, it is important that software implementations can be easily accessed and built upon.Using the Julia programming language, we have developed the \pkgname ~ package which provides a framework for established and emerging methods for performing semiclassical and mixed quantum-classical dynamics in condensed phase. The code provides several interfaces to existing atomistic simulation frameworks, electronic structure codes, and machine learning representations. In addition to the existing methods, the package provides infrastructure for developing and deploying new dynamics methods which we hope will benefit reproducibility and code sharing in the field of condensed phase quantum dynamics. Herein, we present our code design choices and the specific Julia programming features from which they benefit.We further demonstrate the capabilities of the package on two examples of chemical dynamics in condensed phase: the population dynamics of the spin-boson model as described by a wide variety of semi-classical and mixed quantum-classical nonadiabatic methods and the reactive scattering of H2 on Ag(111) using the Molecular Dynamics with Electronic Friction method. Together, they exemplify the broad scope of the package to study effective model Hamiltonians and realistic atomistic systems.
| Item Type: | Journal Article | |||||||||||||||||||||
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| Subjects: | Q Science > QD Chemistry | |||||||||||||||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre |
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| Library of Congress Subject Headings (LCSH): | Molecular dynamics , Chemical reaction, Conditions and laws of, Molecular dynamics -- Simulation methods, Condensed matter -- Research, Quantum theory | |||||||||||||||||||||
| Journal or Publication Title: | The Journal of Chemical Physics | |||||||||||||||||||||
| Publisher: | American Institute of Physics | |||||||||||||||||||||
| ISSN: | 0021-9606 | |||||||||||||||||||||
| Official Date: | 2 May 2022 | |||||||||||||||||||||
| Dates: |
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| Volume: | 156 | |||||||||||||||||||||
| Number: | 17 | |||||||||||||||||||||
| Article Number: | 174801 | |||||||||||||||||||||
| DOI: | 10.1063/5.0089436 | |||||||||||||||||||||
| Status: | Peer Reviewed | |||||||||||||||||||||
| Publication Status: | Published | |||||||||||||||||||||
| Reuse Statement (publisher, data, author rights): | This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in James Gardner , Oscar A Douglas-Gallardo , Wojciech G Stark , Julia Westermayr , Svenja Maria Janke , Scott Habershon , and Reinhard J Maurer , "NQCDynamics.jl: A Julia Package for Nonadiabatic Quantum Classical Molecular Dynamics in the Condensed Phase", J. Chem. Phys. (in press) (2022); and may be found at https://doi.org/10.1063/5.0089436 | |||||||||||||||||||||
| Access rights to Published version: | Restricted or Subscription Access | |||||||||||||||||||||
| Date of first compliant deposit: | 13 April 2022 | |||||||||||||||||||||
| Date of first compliant Open Access: | 14 April 2022 | |||||||||||||||||||||
| RIOXX Funder/Project Grant: |
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