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NERSC Initiative for Scientific Exploration (NISE) 2011 Awards

Triple Photoionization of the Li atom

Mitch Pindzola, Auburn University

Associated NERSC Project: Computational Atomic Physics for Fusion Energy (m41)

NISE Award: 3,000,000 Hours
Award Date: June 2011

We propose to calculate the energy and angle differential cross sections for the triple photoionization of the Li atom using a modified version of the Time-Dependent Close-Coupling (TDCC) - 3D code, which has been successfully applied previously to calculate total and energy differential cross sections. We will modify the TDCC-3D code to do domain decomposition of a (384)^3 numerical lattice over (24)^3 to (48)^3 cores. Construction of the final coordinate space wavefunction is dominated by message passing between nearest neighbor cores. Construction of the final momentum space wavefunctions is dominated by reduction over all cores. We plan to try new numerical methods to help speed up the reduction part. Besides changing the numerical method used in the projection part, we also plan to investigate using only MPI between processors and open MP between cores.