Reactive Scattering Codes for MIMD Architecture Supercomputers

本文提出的研究旨在显著提高 我们可以研究的化学体系的范围 在一个研究小组中， 理论和计算散射方法， 先进的数值算法，用于解决各种 这些散射的核心数学问题 方法. 目标是建立一个工作接口， 数值算法的最新进展和相应的 高性能计算的突破， 发展和有效的数值方法集成与 现有的散射代码与由此产生的程序定制， 在分布式存储器MIMD上以最高效率执行- 超级计算机，例如Hypercube。 该计划是发展 足够强大的方法，我们将能够携带 关于长寿命复合物的作用的基准研究（即， 量子共振）在化学反应中涉及高 态密度

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.