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
JournalJournal of Chemical Information and Modeling
Publication statusE-pub ahead of print - May 24 2021


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