3 papers
cond-mat1999
Evolution of the Potential Energy Surface with Size for Lennard-Jones Clusters
Jonathan Doye, Mark Miller, David Wales
Disconnectivity graphs are used to characterize the potential energy surfaces of Lennard-Jones clusters containing 13, 19, 31, 38, 55 and 75 atoms. This set includes members which…
cond-mat1998
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…
cond-mat.stat-mech1998
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…