Purchase of a Departmental Computer System

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The theoretical treatment of atomic and molecular systems has benefited greatly in the past thirty years from the development and evolution of high speed computing facilities. In particular, with the help of computers, scientists are now able to explore the myriad implications of quantum theory and statistical mechanics, and analyze much more completely the information derived from experiments. As a result, scientists are much closer to realizing the eventual goal of being able to understand and predict the structure, dynamics, and reactivity of atoms and molecules. Electronic structure theory has been one of the primary beneficiaries of the increased capacity and speed present in modern computers. This award from the Chemistry Shared Instrumentation Program will aid the Chemistry Department at the University of Pittsburgh purchase a mini-supercomputer. This computer will be used in the following research areas of study: 1. Theoretical Studies on the Nature of Charged Molecular Clusters 2. Problems in Chemical Dynamics 3. Techniques for Temporal Evolution of Many Body Quantum Systems 4. Ab Initio Quantum Theory of Structural and Dynamical Properties 5. Dynamics of Van der Waals Molecules 6. Investigations into Condensed Phase Dynamics 7. Theoretical Studies of Electronic and Vibrational Energy Transfer involving unusual Potential Energy Surfaces 8. Analysis of Molecular Beam Scattering Experiments