Reactive Scattering Codes for MIMD Architecture Supercomputers

MIMD 架构超级计算机的反应散射码

• 批准号: 9113693
• 负责人: Danny Sorensen
• 金额: $ 27.64万
• 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: 1991
• 资助国家: 美国
• 起止时间: 1991-10-01 至 1995-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9113693&HistoricalAwards=false
• 关键词: Reactive; Scattering; Codes; MIMD; Architecture

The research proposed here is aimed at enhancing significantly the range of chemical systems that can be studied by bringing together - in a single research team - the most advanced quantum theoretical and computational scattering methods with the most advanced numerical algorithms for solving the kinds of mathematical problems that are at the core of these scattering methods. The goal is to establish a working interface between recent advances in numerical algorithms and corresponding breakthroughs in high-performance computing whereby newly developed and efficient numerical methods are integrated with existing scattering codes with the resulting programs tailored to be executed with maximum efficiency on distributed memory MIMD- type supercomputers, such as a Hypercube. The plan is to develop sufficiently powerful approaches that we will be able to carry out benchmark studies on the role of long-lived complexes (i.e., quantum resonances) in chemical reactions involving a high density of state.

这里提出的研究旨在通过将最先进的量子理论和计算散射方法与最先进的数值算法结合在一起来解决这些散射方法的核心数学问题，从而显著扩大可以研究的化学体系的范围。其目标是在数值算法的最新进展和高性能计算的相应突破之间建立一个工作接口，从而将新开发的高效数值方法与现有的散射代码集成在一起，产生的程序被定制为在分布式存储器MIMD类型的超级计算机(如Hypercube)上以最高效率执行。我们的计划是开发足够强大的方法，使我们能够对长寿命络合物(即量子共振)在涉及高态密度的化学反应中的作用进行基准研究。