GenIce-core: Efficient algorithm for generation of hydrogen-disordered ice structures

Ice is different from ordinary crystals because it contains randomness, which means that statistical treatment based on ensemble averaging is essential. Ice structures are constrained by topological rules known as the ice rules, which give them unique anomalous properties. These properties become more apparent when the system size is large. For this reason, there is a need to produce a large number of sufficiently large crystals that are homogeneously random and satisfy the ice rules. We have developed an algorithm to quickly generate ice structures containing ions and defects. This algorithm is provided as an independent software module that can be incorporated into crystal structure generation software. By doing so, it becomes possible to simulate ice crystals on a previously impossible scale.

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka; GenIce-core: Efficient algorithm for generation of hydrogen-disordered ice structures. J. Chem. Phys. 7 March 2024; 160 (9): 094101. https://doi.org/10.1063/5.0198056 and may be found at https://doi.org/10.1063/5.0198056.

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