Purchase of High Speed Multi-processor Computer with Parallel Capabilities

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This award from the Chemistry Research Instrumentation and Facilities Program will assist the Department of Chemistry at Emory University in the purchase of a parallel computational facility. This equipment will enhance research in a number of areas including the following: A. Potential Energy Surfaces, Reaction Rates and Mechanisms, and Dynamics of Combustion Related Reactions and Other Reactions. B. Combined `ab initio Molecular Orbital + Molecular Mechanics` Studies of Reactions of Complicated `Real` Molecular Systems. C. Ab initio theoretical studies of elementary reactions involving excited states of molecules. D. Ab initio theoretical studies of structures and reactions of transition metal atoms, ions, complexes and cluster complexes. E. Simulation and Computational Approach to Condensed Matter Chemistry. F. Theory and Computation of the Dynamics and Vibrations of Molecules. G. The collision dynamics of radicals. Multi-processor computers with parallel capability are being used more, with the advent of parallel computing codes and are being integrated into existing workstation clusters. The most important feature of a network is that it can simultaneously satisfy departmental computing needs, serve as a development environment for new theoretical codes and algorithms, provide state of the art graphics and visualization facilities, and support research in state-of-the-art applications of parallel processing for the entire department.