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

ITR：使用低成本并行硬件准确计算大分子中的电子相关能

• 批准号: 0219267
• 负责人: Peter Pulay
• 金额: $ 48.88万
• 依托单位: University of Arkansas
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-09-01 至 2006-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0219267&HistoricalAwards=false
• 关键词: ITR; Accurate; Calculation; Electron; Correlation

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.

阿肯色大学的Peter Pulay和Amy Apon通过信息技术研究项目得到了化学系的支持，该项目是理论化学和计算机科学之间的合作项目。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。该项目的第一个努力是在并行计算机上为大分子的相关电子结构计算开发一个计算机程序。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。这项工作的广泛影响包括为低成本并行架构上的各种长时间运行的大规模应用程序优化文件和磁盘访问的通用工具。