MRI: Acquisition of a Facility for Computational Approaches to Molecular-Scale Problems

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With this award from the Major Research Instrumentation (MRI) program, Prof. Douglas Doren and colleagues at the University of Delaware will acquire a hybrid computing cluster, with GPU-accelerated computing nodes. The computing cluster will be used by a large number of theoretical and experimental researchers to study a number of problems in the chemical sciences, including: 1) materials synthesis and property studies, 2) biomolecular interactions and bioinformatics, 3) development of new electronic structure methods, and 4) innovations in computational thinking and emerging paradigms. The infrastructure will be available to a large number of researchers, and will facilitate training in computational molecular science, as well as in software development for new kinds of computational chemistry architectures.Computational chemistry is a tool in the modern chemist's arsenal. Experimental researchers need access to and training in the use of this powerful scientific tool. In tandem with experiment, computational chemistry approaches allow chemists to explore reactivity and structure that can help make sense of experimental data. The infrastructure made available with this grant will be used in teaching and training a broad range of scientists in computational chemistry. The re-purposing of Graphical Processing Units (GPUs) for scientific research is an interesting broader impact of this project.