ITR: Large Scale Quantum Mechanical Simulations of Nanomechanics

Large scale quantum mechanical simulations of nanomechanics of carbon nanotubes involving atoms in excess of 10,000 is underway using a collaborative effort involving material and computer scientists. Parallel software tools are being developed to accomplish this. The tools are based on a novel pipelined, parallel architecture designed to harness grid computing. The goal of the simulations is to study the potential benefits of nanomechanical applications of carbon nanotubes and use the results to guide experimental investigations.