The 38-atom Lennard-Jones cluster has a paradigmatic double-funnel energy landscape.
One funnel ends in the global minimum, a face-centered-cubic fcc truncated octahedron. At
the bottom of the other funnel is the second lowest energy minimum which is an incomplete
Mackay icosahedron. We characterize the energy landscape in two ways. First, from a large
sample of minima and transition states we construct a disconnectivity graph showing which
minima are connected below certain energy thresholds. Second, we compute the free …