The R-matrix method when applied to the study of intermediate energy electron scattering by the hydrogen atom gives rise to a large number of two electron integrals between numerical basis functions. Each integral is evaluated independently of the others, thereby rendering this a prime candidate for a parallel implementation. In this paper, we present a parallel implementation of this routine which uses a Graphical Processing Unit as a co-processor, giving a speedup of approximately 20 times when compared with a sequential version. We briefly consider properties of this calculation which make a GPU implementation appropriate with a view to identifying other calculations which might similarly benet.
|Title of host publication||Numerical Methods and Programming|
|Number of pages||4|
|Publication status||Published - Nov 2009|
Spence, I., Scott, N. S., & Gillan, C. J. (2009). Enabling science through emerging HPC technologies: accelerating numerical quadrature using a GPU. In Numerical Methods and Programming (Vol. 10, pp. 385-388) http://num-meth.srcc.msu.ru/