Purchase of a Mini-Supercomputer

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The Department of Chemistry at the University of Washington will use this award from the Chemical Research Instrumentation Program to help acquire a mini-supercomputer. The areas of chemical research that will be enhanced by the acquisition include the following: (1) computational research on the electronic structure of organic and organometallic molecules, (2) wave packet dynamics and surface scattering, (3) surface scattering and condensed matter simulations, (4) simulations of molecular fluids and biologically important molecules and quantum theory of highly excited states, and (5) quantum and semiclassical simulations of clusters and molecular dynamics simulations of sputtering from surfaces. %%% The computational demands of modern chemical research require the proper computing system that would avoid wasteful bottlenecks by balancing a variety of computational capabilities with individual workstations, networks, hardware and software maintenance, support personnel and training in all areas of computational chemistry. Many new insights into kinetics of chemical reactions can be developed through theoretical studies with use of mini supercomputers when the experimental data are inaccessible.