Dimensional Strategies and the Minimization Problem: Barrier-Avoiding Algorithms

Authors

Daniel B. Faken
A. F. Voter
David L. Freeman, University of Rhode IslandFollow
J. D. Doll

Document Type

Article

Date of Original Version

11-25-1999

Department

Chemistry

Abstract

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.

Citation/Publisher Attribution

Faken, D. B., Voter, A. F., FreemanD. L., & Doll, J. D. (1999). Dimensional Strategies and the Minimization Problem: Barrier-Avoiding Algorithms. Journal of Physical Chemistry. A, 103(47), 9521-9526. doi: 10.1021/jp9920949

Available at: http://dx.doi.org/10.1021/jp9920949

Publisher Statement

© 1999 American Institute of Physics.