Reactive Scattering Codes for Massively Parallel Architecture Supercomputers

最近已经有可能解决量子反应 全三维背景下的散射问题 对于具有适度数量的能量开放的三原子系统， 初始和最终量子态 虽然准确度很高 已经实现了一些简单的系统，仍然有主要的 将这些方法推广到广大 大多数有趣的化学反应。 基本 理论和计算问题很容易表征， 一个质的水平。 首先，复杂性和计算性 即使对于简单的三原子系统， 挑战当前几代高性能计算机。 其次，当人们超越这些简单的化学反应时， 计算的复杂性大大增加，因为 开放的初始和最终量子态的数量增加， 数量级。 因此，这些问题目前 即使是最乐观的人， 研究人员 这项研究将侧重于发展， 提供了解决大规模并行计算中此类问题的步骤 电脑

It has recently become possible to solve quantum reactive scattering problems within their full three-dimensional context for three-atom systems with modest numbers of energetically-open initial-and-final quantum states. While a high level of accuracy has been achieved for a few simple systems, there remain major impediments to the extension of these methods to the vast majority of interesting chemical reactions. The basic theoretical and computational issues are easily characterized on a qualitative level. First, the complexity and computational intensity of current methods even for simple three-atom systems challenge current generations of high-performance computers. Second, as one moves beyond these simple chemical reactions, the complexity of the calculations increases tremendously because the number of open initial-and-final quantum states increases by orders of magnitude. For this reason such problems are currently beyond the realm of consideration for even the most optimistic of researchers. This research will focus on developments that will provide steps towards solving such problems on massively parallel computers.