ALGORITHMS FOR PREDICTING THE STRUCTURAL-PROPERTIES OF CLUSTERS

Predicting the structure of atomic clusters is one of the outstanding problems in condensed matter physics. Traditional theoretical approach es are hindered by the large number of degrees of freedom, and the lac k of symmetry in these systems. Some new computational techniques for predicting the structural properties of small silicon clusters will be illustrated. The emphasis of this effort is on simulated-annealing pr ocedures based on Langevin dynamics. euantum forces, derived from ab i nitio pseudopotential calculations, are incorporated in these simulati ons. These forces can be efficiently calculated using higher-order fin ite difference methods.