Purchase of a Graphics Workstation Minisupercomputer for Theoretical Chemistry

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The emergence of a class of computational hardware with both graphics and near supercomputer capability, available to the chemist at a relatively modest price, is a recent phenomenon. Such instrumentation allows chemists to effectively carry out projects that involve both large scale computations and algorithm development as well as projects in which interactive graphics are essential. The Department of Chemistry at the University of Texas, Austin will use this award from the Chemical Instrumentation Program to help acquire, maintain and operate a graphics workstation minisupercomputer for theoretical chemistry. The areas of chemical research that will be enhanced by the acquisition include the following: 1) Electronic structure theory 2) Electron localization and energy transport in disordered media 3) Quantum simulation of the hydrated electron and other systems 4) Structure and dynamics of liquid water at solid interfaces 5) Modeling of covalent amorphous materials 6) Quantum reactive scattering 7) Controlled laser chemistry 8) Intramolecular dynamics and spectroscopy.