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

University Of Arkansas, Fayetteville AR

Investigators

Abstract

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.