172 citations · 288 across the 3 of their papers we have counts for
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The double-funnel energy landscape of the 38-atom Lennard-Jones cluster
Jonathan Doye, Mark Miller, David Wales
The 38-atom Lennard-Jones cluster has a paradigmatic double-funnel energy landscape. One funnel ends in the global minimum, a face-centred-cubic (fcc) truncated octahedron. At the…
Thermodynamics and the Global Optimization of Lennard-Jones clusters
Jonathan Doye, David Wales, Mark Miller
Theoretical design of global optimization algorithms can profitably utilize recent statistical mechanical treatments of potential energy surfaces (PES's). Here we analyze the basin…
Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
David Wales, Jonathan Doye
We describe a global optimization technique using `basin-hopping' in which the potential energy surface is transformed into a collection of interpenetrating staircases. This method…
Structural Transitions and Global Minima of Sodium Chloride Clusters
Jonathan Doye, David Wales
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways betw…