Novel Algorithm to Generate Hydrogen-Disordered Ice Structures

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....

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Bibliographic Details
Published inJournal of chemical information and modeling Vol. 61; no. 6; pp. 2542 - 2546
Main Authors Matsumoto, Masakazu, Yagasaki, Takuma, Tanaka, Hideki
Format Journal Article
LanguageEnglish
Published Washington American Chemical Society 28.06.2021
Subjects
Algorithms
Computational efficiency
Computing time
Graph theory
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ISSN1549-9596
1549-960X
1549-960X
DOI10.1021/acs.jcim.1c00440

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Summary: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.
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ISSN:1549-9596
1549-960X
1549-960X
DOI:10.1021/acs.jcim.1c00440