Acquisition of Computing Instrumentation for Chemical Theoryand Experiment

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Access to state-of-the-art computational facilities is crucial for chemists carrying out high-caliber basic research. Modern computer workstations offer chemists the means to carry out computing on a distributed set of instruments that are high powered, relatively inexpensive and easy to maintain. Under the right circumstances, the distributive mode of computing is competitive with the use of a single larger computer system. The Department of Chemistry at Stanford University will use this award from the Chemical Instrumentation Program to help acquire, operate and maintain computer workstations which will enhance the computational capabilities of individual users in the Department. The areas of chemical research that will be enhanced by the acquisition include the following: 1) Molecular dynamics computer simulations 2) Excitation and electron dynamics in disordered condensed matter systems 3) Kinetics of surface phenomena 4) Chemical reactions far from equilibrium 5) Electronic structure of metalloprotein active sites 6) Elementary reaction processes 7) Ab initio quantum chemistry.