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
|NISE Award:||775,000 Hours|
|Award Date:||October 2009|
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 . 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