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Basin hopping and the global optimisation of clusters

Mark A. Miller 

University of Cambridge, Department of Chemistry, Lensfield Road, Cambridge CB21EW, United Kingdom

Abstract

Basin hopping is a general approach to the global optimisation of high-dimensional continuous and differentiable functions. It falls into the category of methods in which the function to be optimised is transformed to make searching easier without affecting the solution. In basin hopping, the transformation maps the function onto a series of plateaus where the barriers between local minima have been removed [1]. In this talk I will review the early applications of basin hopping to the global optimisation of the potential energy of rare-gas clusters, illustrating the underlying reasons for its success [2]. I will also describe more recent work on clusters of model dipolar systems, which have revealed exotic ground state structures such as knots, links and coils [3].

[1] D. J. Wales and J. P. K. Doye; J. Phys. Chem. A 101 5111 (1997)
[2] J. P. K. Doye, D. J. Wales and M. A. Miller; J. Chem. Phys. 109 8143 (1998)
[3] M. A. Miller and D. J. Wales; J. Phys. Chem. B 109 23109 (2005)

 

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Presentation: Invited at E-MRS Fall Meeting 2007, Symposium G, by Mark A. Miller
See On-line Journal of E-MRS Fall Meeting 2007

Submitted: 2007-05-17 23:27
Revised:   2009-06-07 00:44