Reactive Scattering Codes for Massively Parallel Architecture Supercomputers

大规模并行架构超级计算机的反应散射码

• 批准号: 9408795
• 负责人: Danny Sorensen
• 金额: $ 48.38万
• 依托单位: William Marsh Rice University
• 依托单位国家: 美国
• 项目类别: Continuing grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-03-15 至 1998-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9408795&HistoricalAwards=false
• 关键词: Reactive; Scattering; Codes; Massively; Parallel

9408795 Sorensen The research proposed here has two main objectives. The first is to develop and test new algorithms and approaches for addressing computational operations that are encountered in a wide range of computational science and engineering applications (e.g.,eigenproblems,linear equation solvers an propagation methods). The second is to enhance significantly the range of chemical reactions that can be studied with ab initio quantum scattering methods (e.g., four-atom systems and heavier three-atom systems). The basic approach is to bring together in a single research team knowledge of an experience with the most advanced numerical algorithms for solving the kinds of mathematical problems that are at the core of these scattering methods.

9408795索伦森这里提出的研究有两个主要目标。第一个是开发和测试新的算法和方法，用于解决在广泛的计算科学和工程应用中遇到的计算操作(例如，本征问题、线性方程解算器和传播方法)。第二是显著扩大可用从头算量子散射方法研究的化学反应的范围(例如，四原子体系和较重的三原子体系)。基本方法是将经验知识与最先进的数值算法结合到一个研究团队中，以解决这些散射方法的核心数学问题。