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    The general utility lattice program (GULP)

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    Authors
    Gale, Julian
    Rohl, Andrew
    Date
    2003
    Type
    Journal Article
    
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    Citation
    Gale, Julian and Rohl, Andrew. 2003. The general utility lattice program (GULP). Molecular Simulation. 29(5): pp. 291-341.
    Source Title
    Molecular Simulation
    DOI
    10.1080/0892702031000104887
    ISSN
    08927022
    School
    Department of Applied Chemistry
    URI
    http://hdl.handle.net/20.500.11937/2727
    Collection
    • Curtin Research Publications
    Abstract

    The General Utility Lattice Program (gulp) has been extended to include the ability to simulate polymers and surfaces, as well as adding many other new features, and the current status of the program is fully documented. Both the background theory is described, as well as providing a concise review of some of the previous applications in order to demonstrate the range of its use. Examples are presented of work performed using the new compatibilities of the software, including the calculation of Born effective charges, mechanical properties as a function of applied pressure, calculation of frequency-dependent dielectric data, surface reconstructions of calcite and the performance of a linear-scaling algorithm for bond-order potentials.

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