Application of Large-Scale Computing to Questions of Fundamental and Technological Interest in Material Science

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This project involves three steps into materials science. The first step naturally follows from previous ab-initio work on gas phase Van der Waals complexes. Several large transition metal complexes will be examined with the extended Huckel method. This will answer fundamental questions on the size-specificity of reactions with clusters; it will also aid in our ability to model surfaces by clusters. Secondly, the binding of thin metal films to ceramics will be examined. This is of technological importance and fundamental interest for the understanding of adhesion between surfaces. This study will utilize the tight binding method with the extended Huckel Theory. The third activity will be directed at the study of fullerenes. Since the current software implementation and computer resources are insufficient to carry out these three projects on parallel machines new techniques necessary to implement them will be used in collaboration with the Theory Center.