Evolution of the potential energy surface with size for Lennard-Jones clusters

Minimization of the potential energy surface of Lennard–Jones clusters by quantum optimization

One of the most widely used strategies for global optimization employs the concept of classical simulated annealing. In the last decade an alternative approach has been suggested based on quantum simulated annealing. Here, we apply quantum annealing ideas to finding minimum energy structures of Lennard–Jones clusters. We find that quantum annealing is superior to classical simulated annealing b...

Size-temperature phase diagram for small Lennard-Jones clusters.

The size-temperature "phase diagram" for small Lennard-Jones clusters LJn (n< or =147) is constructed based on the analysis of the heat capacities Cv(T) , computed by the parallel tempering Monte Carlo method. Two types of "phase transitions" are often observed: the higher-temperature solid-liquid transition, due to melting of the cluster core, and the lower-temperature melting that occurs with...

Approximate energy minimization for large Lennard-Jones clusters

We have designed a simple method to place particles on lattices, concentric shells and icosahedral concentric layers for minimizing the total energy of Lennard-Jones clusters, approximately, by analytical means. The most signiicant diierence of our schemes from others is the dramatic reduction of parameters, which allows the study of large clusters, not possible otherwise. We present the deriva...

Continuous extremal optimization for Lennard-Jones clusters.

We explore a general-purpose heuristic algorithm for finding high-quality solutions to continuous optimization problems. The method, called continuous extremal optimization (CEO), can be considered as an extension of extremal optimization and consists of two components, one which is responsible for global searching and the other which is responsible for local searching. The CEO's performance pr...

Molecular dynamics simulation for the formation of magic-number clusters with a Lennard-Jones potential.