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In the present paper we examine the role of dimensionality in the minimization problem. Since it has such a powerful influence on the topology of the associated potential energy landscape, we argue that it may prove useful to alter the dimensionality of the space of the original minimization problem. We explore this general idea in the context of finding the minimum energy geometries of Lennard-Jones clusters. We show that it is possible to locate barrier-free, high-dimensional pathways that connect local, three-dimensional cluster minima. The performance of the resulting, “barrier-avoiding minimization” algorithm is examined for clusters containing as many as 55 atoms.

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© 1999 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Faken, Daniel B., A. F. Voter, David L. Freeman and J. D. Doll. ʺDimensional Strategies and the Minimization Problem: Barrier-Avoiding Algorithms.ʺ Journal of Physical Chemistry. A. 103(47):9521-9526. November 25, 1999 and may be found at doi: 10.1021/jp9920949