Kinetic energy conserving integrators for Gaussian thermostatted SLLOD

Fei Zhang*, Debra J. Searles, Denis J. Evans, Jan S. Den Toom Hansen, Dennis J. Isbister

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    20 Citations (Scopus)

    Abstract

    A new integration scheme is developed for nonequilibrium molecular dynamics simulations where the temperature is constrained by a Gaussian thermostat. The utility of the scheme is demonstrated by its application to the SLLOD algorithm which is the standard nonequilibrium molecular dynamics algorithm for studying shear flow. Unlike conventional integrators, the new integrators are constructed using operator-splitting techniques to ensure stability and that little or no drift in the kinetic energy occurs. Moreover, they require minimum computer memory and are straightforward to program. Numerical experiments show that the efficiency and stability of the new integrators compare favorably with conventional integrators such as the Runge-Kutta and Gear predictor-corrector methods.

    Original languageEnglish
    Pages (from-to)18-26
    Number of pages9
    JournalJournal of Chemical Physics
    Volume111
    Issue number1
    DOIs
    Publication statusPublished - 1 Jul 1999

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