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A parallel R-matrix program PRMAT for electron-atom and electron-ion scattering calculations

机译：用于电子原子和电子离子散射计算的并行R矩阵程序PRMAT

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This paper describes a new parallel R-matrix program PRMAT which enables very large electron-atom and electron-ion scattering calculations of importance in many applications to start to be addressed for the first time on the current generation of massively parallel computers. The paper commences with an overview of R-matrix theory applied to electron-atom and electron-ion scattering, in which the fundamental concepts and the basic equations of the theory are given. A detailed description of this new parallel program PRMAT is then given and its relation to earlier scalar programs RMATRXII and FARM, which treat respectively the internal and external R-matrix regions, is discussed. Of particular importance is the development of a new parallel spin-splitting algorithm and program which takes advantage of the spin de-coupling of the scattering channels in the external and asymptotic R-matrix regions where electron exchange and correlation effects are negligible. A detailed description of the allocation of processor nodes to the various parallel tasks is given and illustrative timings on a Cray T3E-1200 parallel supercomputer are given. Finally the paper concludes by describing an illustrative electron-NiIV ion scattering calculation of importance in the analysis of astronomical spectra. Converged effective collision strengths for some forbidden transitions are reported which involve the solution of cases with more than 300 coupled channels requiring the calculation of collision strengths at over 15,000 energy values.
机译：本文介绍了一种新的并行R矩阵程序PRMAT，该程序使非常大型的电子原子和电子离子散射计算在许多应用中具有重要意义，从而在当前的大规模并行计算机上首次得到解决。本文首先概述了应用于电子原子和电子离子散射的R矩阵理论，其中给出了该理论的基本概念和基本方程式。然后给出了对这个新的并行程序PRMAT的详细描述，并讨论了它与早期标量程序RMATRXII和FARM的关系，后者分别处理内部和外部R矩阵区域。特别重要的是，开发了一种新的并行自旋分裂算法和程序，该程序和程序利用了电子交换和相关效应可忽略不计的外部和渐近R矩阵区域中散射通道的自旋去耦。给出了将处理器节点分配给各种并行任务的详细说明，并给出了Cray T3E-1200并行超级计算机上的说明性时序。最后，本文通过描述在天文光谱分析中的重要性的示例性电子-NiIV离子散射计算得出结论。据报道，对于某些禁止的过渡，有效的碰撞强度已经收敛，其中涉及解决具有300个以上耦合通道的情况，要求计算超过15,000个能量值的碰撞强度。

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