Surveying the potential energy surface by eigenvector-following:
Applications to global optimisation and the structural transformations of clusters
Jonathan P. K. Doye and David J. Wales
Z. Phys. D, 40, 194-197 (1997)
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
Lennard-Jones 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.
The full article is obtainable from Springer Link.
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