title: A graph-based short-cut to low-energy structures.
abstract: 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.
authors: Institut für Physikalische Chemie, Christian-Albrechts-University, Olshausenstr. 40, 24098, Kiel, Germany.
authors: Johannes M
authors: JM
authors: Dieterich
authors: Bernd
authors: B
authors: Hartke
keywords: directed mutation; genetic algorithms; global optimization; graph-based; water cluster optimization