9417755 Allen The ability of local density approximation band theory to predict properties of matter will be explored. Algorithms will be tested to make global searches for ground-state crystal structures. Magnetic excitations and electrical resistivity of metals will be calculated. Vibrational energy relaxation in carbon-sixty will be modeled. %%% Theory will be used to predict properties of crystalline matter starting from fundamental concepts. Specifically, methods for predicting the crystal structure, magnetism and electrical conductivity of materials will be developed and applied to various real materials of current interest. These methods, if successful will have wide applicability.
