2-D R-matrix propagation: A large scale electron scattering simulation dominated by the multiplication of dynamically changing matrices

Abstract

We examine the computational aspects of propagating a global R-matrix, R-fractur sign, across sub-regions in a 2-D plane. This problem originates in the large scale simulation of electron collisions with atoms and ions at intermediate energies. The propagation is dominated by matrix multiplications which are complicated because of the dynamic nature of R-fractur sign, which changes the designations of its rows and columns and grows in size as the propagation proceeds. The use of PBLAS to solve this problem on distributed memory HPC machines is the main focus of the paper. © Springer-Verlag Berlin Heidelberg 2003.