ITR: Large Scale Quantum Mechanical Simulations of Nanomechanics

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EIA-0221916Menon, MadhuUniversity of KentuckyTITLE: ITR Large Scale Quantum Mechanical Simulations of NonomechanicsLarge scale quantum mechanical simulations of nanomechanics of carbonnanotubes involving atoms in excess of 10,000 is underway using acollaborative effort involving material and computerscientists. Parallel software tools are being developed to accomplishthis. The tools are based on a novel pipelined, parallel architecturedesigned to harness grid computing. The goal of the simulations is tostudy the potential benefits of nanomechanical applications of carbonnanotubes and use the results to guide experimental investigations.