A contact cavity-biased method for grand canonical Monte Carlo simulations

Danny H L Yau, Steven Y. Liem, Kwong Yu Chan

    Research output: Contribution to journalArticlepeer-review

    Abstract

    A modification of the cavity-biased grand canonical Monte Carlo (GCMC) proposed by Mezei is introduced here. Instead of on a fixed grid, test points of cavities are generated at the contact positions around the centers of existing particles. The increase in the probability or bias of finding a cavity is related to the radial distribution function and can hence be corrected. With this new cavity-biased implementation, an improved convergence to equihbrium is demonstrated and higher densities can be attained. Comparisons with the standard GCMC method, and the original cavity-biased scheme of Mezei are made. © 1994 American Institute of Physics.
    Original languageEnglish
    Pages (from-to)7918-7924
    Number of pages6
    JournalJournal of Chemical Physics
    Volume101
    Issue number9
    Publication statusPublished - 1994

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