ITR Development of Parallel Coupled Cluster Methods

并行耦合聚类方法的 ITR 开发

• 批准号: 0309517
• 负责人: Mark Gordon
• 金额: $ 49.98万
• 依托单位: Iowa State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-09-01 至 2007-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0309517&HistoricalAwards=false
• 关键词: ITR; Development; Parallel; Coupled; Cluster

Mark Gordon, Ricky Kendall, and Mike Schmidt of Iowa State University and Piotr Piecuch of Michigan State University are supported by the Chemistry Division through the Information Technology Research Program to parallelize ab initio electronic structure methods, specifically coupled cluster theory and improvements upon it. Coupled cluster theory is a computationally expensive methodology but it is regarded as the most accurate means for solving the many-electron Schroedinger equation. Therefore, developing a highly scalable code for implementation on massively parallel architectures will have broad impact. The accurate predictions of energetics and chemical properties from this level of theory are used in all areas of chemistry.The theoretical methods developed here will find general applicability in modeling a wide range of phenomena, including organic, biological, and materials chemistry, as well as many areas of physics and engineering. In addition, new paradigms will be developed as templates for parallelizing other complex codes in the physical sciences. The resulting computational tools will be freely distributed to researchers worldwide in academia, government labs, and industry.

爱荷华州州立大学的Mark Gordon、Ricky Kendall和Mike施密特以及密歇根州立大学的Piotr Piecuch通过信息技术研究计划得到化学部的支持，以并行化从头算电子结构方法，特别是耦合团簇理论及其改进。耦合团簇理论是一种计算昂贵的方法，但它被认为是解决许多问题的最准确的手段，电子薛定谔方程 因此，开发一个高度可扩展的代码实现大规模并行架构将有广泛的影响。从这一理论水平对热力学和化学性质的准确预测被用于化学的所有领域。这里开发的理论方法将在建模广泛的现象中找到普遍适用性，包括有机，生物和材料化学，以及许多物理和工程领域。 此外，将开发新的范例，作为物理科学中其他复杂代码并行化的模板。 由此产生的计算工具将免费分发给世界各地的学术界、政府实验室和工业界的研究人员。