Exploration versus Exploitation in Global Atomistic Structure Optimization.

The ability to navigate vast energy landscapes of molecules, clusters, and solids is a necessity for discovering novel compounds in computational chemistry and materials science. For high-dimensional systems, it is only computationally feasible to search a small portion of the landscape, and hence, the search strategy is of critical importance. Introducing Bayesian optimization concepts in an evolutionary algorithm framework, we quantify the concepts of exploration and exploitation in global minimum searches.