ITR: Accurate Calculation of Electron Correlation Energies in Large Molecules using Low-cost Parallel Hardware

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Peter Pulay and Amy Apon of the University of Arkansas are supported by the Chemistry Division through the Information Technology Research program in a collaborative effort between theoretical chemistry and computer science. They will develop quantum chemical methods and the supporting cluster software necessary for efficient execution on low-cost parallel hardware. The first effort in this project is the development of a computer program for correlated electronic structure calculations for large molecules on parallel computers. The second effort is the development of fault-tolerant parallel file system tools for large-scale scientific calculations.The broader impacts of this work include production of general-purpose tools for optimizing file and disk access for a variety of long-running large scale applications on low-cost parallel architectures.