Novel Algorithm to Generate Hydrogen-Disordered Ice Structures

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

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
Volume61
Issue number6
DOIs
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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