Global optimization is an active area of research in atomistic simulations, and many algorithms have been proposed to date. A prominent example is basin hopping Monte Carlo, which performs a modified Metropolis Monte Carlo search to explore the potential energy surface of the system of interest. These simulations can be very demanding due to the high-dimensional configurational search space. The effective search space can be reduced by utilizing grids for the atomic positions, but at the cost of possibly biasing the results if fixed grids are employed. In this paper, we present a flexible grid algorithm for global optimization that allows us to exploit the efficiency of grids without biasing the simulation outcome. The method is general and applicable to very heterogeneous systems, such as interfaces between two materials of different crystal structures or large clusters supported at surfaces. As a benchmark case, we demonstrate its performance for the well-known global optimization problem of Lennard-Jones clusters containing up to 100 particles. Despite the simplicity of this model potential, Lennard-Jones clusters represent a challenging test case since the global minima for some “magic” numbers of particles exhibit geometries that are very different from those of clusters with only a slightly different size.
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