Compressed Lennard-Jones clusters

The 38-atom Lennard-Jones cluster has a double-funnel energy landscape which makes it difficult to optimize. One suggested way to make optimization easier is to add a term to the potential, which acts to compress the cluster. As the face-centred-cubic global minimum is the most compact cluster, the new term favours the global minimum. Below we can see how the topography of the energy landscape changes with mu_comp, the parameter which determines the magnitude of the compression. As this parameter increases the landscape becomes dominated by the funnel of the fcc global minimum.