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    A general method for implementing vibrationally adiabatic mixed quantum-classical simulations

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    ThompsonW_JCP_118(3)1059.pdf (138.9Kb)
    Issue Date
    2003-01-06
    Author
    Thompson, Ward H.
    Publisher
    American Institute of Physics
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
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    Abstract
    An approach for carrying out vibrationally adiabatic mixed quantum-classical molecular dynamics simulations is presented. An appropriate integration scheme is described for the vibrationally adiabatic equations of motion of a diatomic solute in a monatomic solvent and an approach for calculating the adiabatic energy levels is presented. Specifically, an iterative Lanczos algorithm with full reorthogonalization is used to solve for the lowest few vibrational eigenvalues and eigenfunctions. The eigenfunctions at one time step in a mixed quantum-classical trajectory are used to initiate the Lanczos calculation at the next time step. The basis set size is reduced by using a potential-optimized discrete variable representation. As a demonstration the problem of a homonuclear diatomic molecule in a rare gas fluid (N2 in Ar) has been treated. The approach is shown to be efficient and accurate. An important advantage of this approach is that it can be straightforwardly applied to polyatomic solutes that have multiple vibrational degrees-of-freedom that must be quantized.
    Description
    This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/118/3/10.1063/1.1528891.
    URI
    http://hdl.handle.net/1808/16175
    DOI
    https://doi.org/10.1063/1.1528891
    ISSN
    0021-9606
    Collections
    • Chemistry Scholarly Works [610]
    Citation
    Thompson, Ward H. (2003). "A general method for implementing vibrationally adiabatic mixed quantum-classical simulations." The Journal of Chemical Physics, 118(3):1059-1067. http://dx.doi.org/10.1063/1.1528891

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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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