Novel Algorithm to Generate Hydrogen-Disordered Ice Structures

J Chem Inf Model. 2021 Jun 28;61(6):2542-2546. doi: 10.1021/acs.jcim.1c00440. Epub 2021 May 24.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Hydrogen
  • Ice*

Substances

  • Ice
  • Hydrogen