NERSC Initiative for Scientific Exploration (NISE) 2009 Awards

Electron-Impact Double Ionization of the Be Atom

Mitch Pindzola, Auburn University

Sponsoring NERSC Project: Computational Atomic Physics for Fusion Energy (m41), Principal Investigator: Mitch Pindzola, Auburn University

We propose to calculate the electron-impact double ionization of the Be atom using a modified version of the TDCC-3D code, which has been successfully applied to the double ionization of He [1,2] and Mg [3]. We will modify the TDCC-3D code to do domain decomposition of a (192*192*192) numerical lattice over (16*16*16) nodes using MPI while using openMP threads to partition the extensive nested do-loops over the four cores on each node.

We will test our ideas on a mixed MPI and OpenMP code. Our TDCC-3D results will be compared against Rmatrix calculations using a double pseudo-state expansion (RM-2PS). The first of their kind RM-2PS calculations will be carried out using an NSF Tera-Grid allocation on the Cray XT at NICS.