Ixaru's extended frequency dependent quadrature rules for Slater integrals: parallel computation issues

Abstract : We describe recent progress of an ongoing research programme aimed at producing computational science software that can exploit high performance architectures in the atomic physics application domain. We examine the computational bottleneck of matrix construction in a suite of two-dimensional R-matrix propagation programs, 2DRMP, that are aimed at creating virtual electron collision experiments on HPC architectures. We build on Ixaru's extended frequency dependent quadrature rules (EFDQR) for Slater integrals and examine the challenge of constructing Hamiltonian matrices in parallel across an m-processor compute node in a block cyclic distribution for subsequent diagonalization by ScaLAPACK.
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https://hal.archives-ouvertes.fr/hal-01272810
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Submitted on : Thursday, February 11, 2016 - 1:50:59 PM
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Norman Stanley Scott, M. Penny Scott, Fabienne Jézéquel. Ixaru's extended frequency dependent quadrature rules for Slater integrals: parallel computation issues. Symposium on ``Numerical methods and computational procedures for special problems in physics and chemistry'', part of the International Conference of Numerical Analysis and Applied Mathematics (ICNAAM), Sep 2012, Kos, Greece. pp.1208-1211, ⟨10.1063/1.4756368⟩. ⟨hal-01272810⟩

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