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

阿肯色州大学的Peter Pulay和Amy Apon通过理论化学和计算机科学之间的合作努力中的信息技术研究计划得到化学部的支持。 他们将开发量子化学方法和在低成本并行硬件上有效执行所需的支持集群软件。 在这个项目中的第一个努力是开发一个计算机程序，用于在并行计算机上计算大分子的相关电子结构。 第二项工作是开发用于大规模科学计算的容错并行文件系统工具，这项工作的更广泛影响包括生产通用工具，用于优化低成本并行架构上各种长期运行的大规模应用程序的文件和磁盘访问。

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.