Inverse design of cluster fluids

Abstract

We use Iterative Boltzmann Inversion to discover pair potentials that yield cluster fluids. To do this we need a target radial distribution function, which we sample from a system with a many-body potential that was designed to yield cluster fluids. Prearranged clusters do tend to stay together with the potentials we find, but when starting from a random configuration, clusters do not form properly. When we slowly increase the potential with a random configuration the results are slightly better, at least the radial distribution function matches its target better. Our current simulation technique is perhaps not very well suited for the interaction between clusters, since it is difficult to move clusters using only single particle moves.