Acquisition and Support of Computational Hardware at Carnegie Mellon University

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Computational chemistry plays an increasingly important role in the development of our "insight" into chemical and biological systems. Much of this change has been fueled by the development of new methods in computational statistical mechanics, e.g., molecular simulation methods for fluids and proteins, and quantum chemistry. To insure continued progress in this area, access to modern computers is vital. This award from the Chemistry Shared Instrumentation Program and the Instrumentation and Instrument Development Program will help the Department of Chemistry at Carnegie Mellon University acquire, maintain and operate a mini-supercomputer. The areas of research that will be enhanced by the acquisition include: 1) Quadratic configuration interaction 2) Development and evaluation of direct SCF methods 3) Development of thermodynamic simulation methods and their application to biologically significant problems 4) Development of theory of long-range electron transfer in thermally mobile biological media.