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Global Minima for Transition Metal Clusters Described by Sutton-Chen Potentials
Jonathan Doye, David Wales
Using a Monte Carlo minimization approach we report the global minima for metal clusters modelled by the Sutton-Chen family of potentials with N<81, where N is the number of atoms.…
Structural Consequences of the Range of the Interatomic Potential: a Menagerie of Clusters
Jonathan Doye, David Wales
We have attempted to find the global minima of clusters containing between 20 and 80 atoms bound by the Morse potential as a function of the range of the interatomic force. The eff…
The effect of chain stiffness on the phase behaviour of isolated homopolymers
Jonathan Doye, Richard Sear, Daan Frenkel
We have studied the thermodynamics of isolated homopolymer chains of varying stiffness using a lattice model. A complex phase behaviour is found; phases include chain-folded `cryst…
On the Thermodynamics of Global Optimization
Jonathan Doye, David Wales
Theoretical design of global optimization algorithms can profitably utilize recent statistical mechanical treatments of potential energy surfaces (PES's). Here we analyze a particu…