Structural Trends and Transitions in Water Clusters

摘要

Global geometry optimization of pure neutral water clusters using the highly accurate but computationally expensive many-body TTM2-F potential have been performed within reasonable real time, using a parallelized and specialized implementation of evolutionary algorithms. In comparison to previous studies using highly approximate and cheap water potentials that work well for small clusters, qualitatively different structures result for larger clusters, exposing subtle failures of these cheap models. This unexpected result could not have been obtained within reasonable real time on a serial machine.