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Surveying a potential energy surface by eigenvector-following - Applications to global optimisation and the structural transformations of clusters

Journal article published in 1997 by Jpk P. K. Doye ORCID, Dj J. Wales
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

We have developed a method to search potential energy surfaces which avoids some of the difficulties associated with trapping in local minima. Steps are directly taken between minima using eigenvector-following. Exploration of this space by low temperature Metropolis Monte Carlo is a useful global optimisation tool. This method successfully finds the lowest energy icosahedral minima of LennardJones clusters from random starting configurations, but cannot find the global minimum in a reasonable time for difficult cases such as the 38-atom Lennard-Jones cluster where the face-centred-cubic truncated octahedron is lowest in energy. However, by performing searches at higher temperatures, we have found a pathway between the truncated octahedron and the lowest energy icosahedral minima. Such a pathway may be illustrative of some of the structural transformations that are observed for supported metal clusters by electron microscopy. © Springer-Verlag 1997.