Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles

Suggestions for improving the Basin-Hopping Monte Carlo (BHMC) algorithm for unbiased global optimization of clusters and nanoparticles are presented. The traditional basin-hopping exploration scheme with Monte Carlo sampling is improved by bringing together novel strategies and techniques employed in different global optimization methods, however, with the care of keeping the underlying algorithm of BHMC unchanged. The improvements include a total of eleven local and nonlocal trial operators tailored for clusters and nanoparticles that allow an efficient exploration of the potential energy surface, two different strategies (static and dynamic) of operator selection, and a filter operator to handle unphysical solutions. In order to assess the efficiency of our strategies, we applied our implementation to several classes of systems, including Lennard-Jones and Sutton-Chen clusters with up to 147 and 148 atoms, respectively, a set of Lennard-Jones nanoparticles with sizes ranging from 200 to 1500 atoms, binary Lennard-Jones clusters with up to 100 atoms, (AgPd)55 alloy clusters described by the Sutton-Chen potential, and aluminum clusters with up to 30 atoms described within the density functional theory framework. Using unbiased global search our implementation was able to reproduce successfully the great majority of all published results for the systems considered and in many cases with more efficiency than the standard BHMC. We were also able to locate previously unknown global minimum structures for some of the systems considered. This revised BHMC method is a valuable tool for aiding theoretical investigations leading to a better understanding of atomic structures of clusters and nanoparticles.