Global Optimization by Basin-Hopping and the Lowest Energy
Structures of Lennard-Jones Clusters Containing up to 110 Atoms
David J. Wales and Jonathan P. K. Doye
J. Phys. Chem. A, 101, 5111-5116 (1997)
We describe a global optimization technique using `basin-hopping' in
which the potential energy surface is transformed into a collection of interpenetrating
staircases. This method has been designed to exploit the features which recent work
suggests must be present in an energy landscape for efficient relaxation to
the global minimum.
The transformation associates any point in configuration space with the local
minimum obtained by a geometry optimization started from that point, effectively
removing transition state regions from the problem. However, unlike other methods
based upon hypersurface deformation, this transformation does not change the
global minimum. The lowest known structures are located for all Lennard-Jones clusters
up to 110 atoms, including a number that have never been found before in unbiased searches.
The full paper is available from the
Journal of Physical Chemistry online and the
Los Alamos preprint server
(and mirrors: UK ,
See also the entry for
Lennard-Jones clusters in the Cambridge Cluster Database.
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