Finding the optimal solution to a complex optimization problem is of great importance in many fields, ranging from protein structure prediction to the design of microprocessor circuitry. Some recent progress in finding the global minima of potential energy functions is described, focusing on applications of the simple “basin-hopping” approach to atomic and molecular clusters and more complicated hypersurface deformation techniques for crystals and biomolecules. These methods have produced promising results and should enable larger and more complex systems to be treated in the future.

Clinical informatics, decision support for health professionals, electronic health records, and ehealth infrastructures.

Using a Monte Carlo minimization approach we report the global minima for metal clusters modelled by the Sutton–Chen family of potentials containing up to 80 atoms. The resulting structures are discussed in the light of both experimental and theoretical data for clusters of the appropriate elements.