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    Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes

    231404_231404.pdf (249.6Kb)
    Access Status
    Open access
    Authors
    Marks, Nigel
    Robinson, M.
    Date
    2015
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Marks, N. and Robinson, M. 2015. Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms. 352: pp. 3-8.
    Source Title
    Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
    DOI
    10.1016/j.nimb.2014.11.094
    ISSN
    0168-583X
    School
    Department of Physics and Astronomy
    URI
    http://hdl.handle.net/20.500.11937/11578
    Collection
    • Curtin Research Publications
    Abstract

    A simple, yet robust variable timestep algorithm is developed for use in molecular dynamics simulations of energetic processes. Single-particle Kepler orbits are studied to study the relationship between trajectory properties and the critical timestep for constant integration error. Over a wide variety of conditions the magnitude of the maximum force is found to correlate linearly with the inverse critical timestep. Other quantities used in the literature such as the time derivative of the force and the product of the velocity and force also show reasonable correlations, but not to the same extent. Application of the corresponding metric ||Fmax||Δt||Fmax||Δt in molecular dynamics simulation of radiation damage in graphite shows that the scheme is both straightforward to implement and effective. In tests on a 1 keV cascade the timestep varies by over two orders of magnitude with minimal loss of energy conservation.

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