Novel Algorithm to Generate Hydrogen-Disordered Ice Structures

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

    Research output: Contribution to journalArticlepeer-review


    We propose an efficient algorithm for generating hydrogen-disordered ice networks utilizing graph theory and the topological characteristic of the network. The computational efficiency with the new algorithm is much higher than the conventional ones developed by Rahman and Stillinger and Buch et al. The difference in the computational time between our algorithm and either of the two conventional ones increases with increasing the system size.

    Original languageEnglish
    Pages (from-to)2542-2546
    Number of pages5
    JournalJournal of Chemical Information and Modeling
    Issue number6
    Publication statusPublished - Jun 28 2021

    ASJC Scopus subject areas

    • Chemistry(all)
    • Chemical Engineering(all)
    • Computer Science Applications
    • Library and Information Sciences


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