Ab Initio Calculations for Solids and Liquids

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Recently developed analytical and computational methods will be utilized to calculate the equilibrium atomic positions, charge densities, total energies and the electronic structure of systems with very large unit cells. Specific applications will include boron and its compounds which are of scientific interest because of their unique icosahedrally based crystal structures and of technological interest because of their hardness, lightness, and thermoelectric properties. A second large unit cell system to be investigated will be II-VI/III-V semiconductor superlattices. Work will also be undertaken to speed up ab initio molecular dynamics calculations.