Conference Presentation (Invited)

FZJ-2017-04908

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Optimizing the ChASE eigensolver for Bethe-Salpeter computations

Winkelmann, J. (Corresponding author)FZJ* ; Di Napoli, E.FZJ* ; Schleife, A.

2017

Please use a persistent id in citations: http://hdl.handle.net/2128/14945

Abstract: The Chebyshev Accelerated Subspace iteration Eigensolver (ChASE) is an iterative eigensolver developed at the JSC by the SimLab Quantum Materials. The solver mainly targets sequences of dense eigenvalue problems as they arise in Density Functional Theory, but can also work on the single eigenproblem. ChASE leverages on the predominant use of BLAS 3 subroutines to achieve close-to-peak performance and potentially achieve scalability over hundreds if not thousands of computing nodes. We have recently succeeded to integrate a version of the ChASE library within the Jena BSE code. Preliminary comparison between ChASE and the conjugate gradient eigensolver (KSCG), previously used by the Jena BSE code, shows that ChASE can outperform KSCG with speedups up to 5X. In this talk we illustrate our latest results and give an outlook of the scientific problems that can be tackled once the integration is successfully completed.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Appears in the scientific report 2017

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