Eur. Phys. J. D 24, 57-60 (2003)
https://doi.org/10.1140/epjd/e2003-00182-9

Efficient global geometry optimization of clusters

Method, and application to water clusters

Institut für Physikalische Chemie, Christian-Albrechts-Universität, Olshausenstraße 40, 24098 Kiel, Germany

Corresponding author: ^a hartke@phc.uni-kiel.de

Received: 10 September 2002
Published online: 3 July 2003

Abstract

The method of global geometry optimization of atomic and molecular clusters by evolutionary algorithms is briefly presented and reviewed. As an exemplary application of a parallelized implementation of such an algorithm, neutral pure water clusters are globally optimized. In contrast to previous studies, the sophisticated and quantitatively reliable TTM2-F potential is employed. Significant qualitative differences to the earlier results are found, implicating a breakdown of simple water models for water clusters of non-trivial size.