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    Symplectic algorithm for constant-pressure molecular dynamics using a Nosé–Poincaré thermostat

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    LairdB_JCP_2000(112)3474.pdf (146.8Kb)
    Issue Date
    2000-01-01
    Author
    Sturgeon, Jess B.
    Laird, Brian Bostian
    Publisher
    American Institute of Physics
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
    Metadata
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    Abstract
    We present a new algorithm for isothermal–isobaric molecular-dynamics simulation. The method uses an extended Hamiltonian with an Andersen piston combined with the Nosé–Poincaré thermostat, recently developed by Bond, Leimkuhler, and Laird [J. Comp. Phys. 151, 114 (1999)]. This Nosé–Poincaré–Andersen (NPA) formulation has advantages over the Nosé-Hoover-Andersen approach in that the NPA is Hamiltonian and can take advantage of symplectic integration schemes, which lead to enhanced stability for long-time simulations. The equations of motion are integrated using a generalized leapfrog algorithm (GLA) and the method is easy to implement, symplectic, explicit, and time reversible. To demonstrate the superior stability of the method we show results for test simulations using a model for aluminum and compare it to a recently developed time-reversible algorithm for Nosé–Hoover–Anderson. In addition, an extension of the NPA to multiple time steps is outlined and a symplectic and time-reversible integration algorithm, based on the GLA, is given.
    Description
    This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/112/8/10.1063/1.480502.
    URI
    http://hdl.handle.net/1808/16145
    DOI
    https://doi.org/10.1063/1.480502
    ISSN
    0021-9606
    Collections
    • Chemistry Scholarly Works [610]
    Citation
    Sturgeon, Jess B.; Laird, Brian Bostian. (2000). "Symplectic algorithm for constant-pressure molecular dynamics using a Nosé–Poincaré thermostat." The Journal of Chemical Physics, 112(8):3474-3482. http://dx.doi.org/10.1063/1.480502.

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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