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
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.
PACS: 02.60.Pn – Numerical optimization / 36.40.Mr – Spectroscopy and geometrical structure of clusters / 34.20.Gj – Intermolecular and atom-molecule potentials and forces
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003
