A graph‐based short‐cut to low‐energy structures
Johannes M. Dieterich, Bernd Hartke · Journal of Computational Chemistry · 2014
A new graph-based move class for global optimization of cluster structures is presented. Its performance and efficiency is analyzed for water clusters (H2O)n, n = 24, 61. This analysis indicates superior basin exploitation capabilities of the new move class for large clusters, compared to traditional moves.