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Exascale Sparse Eigensolver Developments for Quantum Physics Applications

Basermann, Achim and Thies, Jonas (2019) Exascale Sparse Eigensolver Developments for Quantum Physics Applications. International conference on Mathematical modelling and computational methods in applied sciences and engineering (Modelling 2019), 16.-20. Sep. 2019, Olomouc, Czech Republic.

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Abstract

In the German Research Foundation (DFG) project ESSEX (Equipping Sparse Solvers for Exascale), we develop scalable sparse eigensolver libraries for large quantum physics problems. Partners in ESSEX are the Universities of Erlangen, Greifswald, Wuppertal, Tokyo and Tsukuba as well as DLR. The project pursues a coherent co-design of all software layers where a holistic performance engineering process guides code development across the classic boundaries of application, numerical method and basic kernel library. The basic building block library supports an elaborate MPI+X approach that is able to fully exploit hardware heterogeneity while exposing functional parallelism and data parallelism to all other software layers in a flexible way. The advanced building blocks were defined and employed by the developments at the algorithms layer. Here, ESSEX provides state-of-the-art library implementations of classic linear sparse eigenvalue solvers including block Jacobi-Davidson, Kernel Polynomial Method (KPM), and Chebyshev filter diagonalization (ChebFD) that are ready to use for production on modern heterogeneous compute nodes with best performance and numerical accuracy. Research in this direction included the development of appropriate parallel adaptive AMG software for the block Jacobi-Davidson method. Contour integral-based approaches were also covered in ESSEX and were extended in two directions: The FEAST method was further developed for improved scalability, and the Sakurai-Sugiura method (SSM) method was extended to nonlinear sparse eigenvalue problems. These developments were strongly supported by Japanese project partners from University of Tokyo, Computer Science, and University of Tsukuba, Applied Mathematics. The applications layer delivers scalable solutions for conservative (Hermitian) and dissipative (non-Hermitian) quantum systems with strong links to optics and biology and to novel materials such as graphene and topological insulators.

Item URL in elib:https://elib.dlr.de/133372/
Document Type:Conference or Workshop Item (Speech)
Title:Exascale Sparse Eigensolver Developments for Quantum Physics Applications
Authors:
AuthorsInstitution or Email of AuthorsAuthors ORCID iD
Basermann, AchimAchim.Basermann (at) dlr.dehttps://orcid.org/0000-0003-3637-3231
Thies, JonasJonas.Thies (at) dlr.deUNSPECIFIED
Date:19 September 2019
Refereed publication:No
Open Access:Yes
Gold Open Access:No
In SCOPUS:No
In ISI Web of Science:No
Status:Published
Keywords:Exascale computing; sparse eigensolvers; quantum physics; performance engineering; MPI+X parallelization
Event Title:International conference on Mathematical modelling and computational methods in applied sciences and engineering (Modelling 2019)
Event Location:Olomouc, Czech Republic
Event Type:international Conference
Event Dates:16.-20. Sep. 2019
Organizer:Institute of Geonics of the Czech Academy of Sciences, Ostrava, Czech Republic; Institute of Mathematics of the Czech Academy of Sciences, Prague, Czech Republic; Technical University of Ostrava, Czech Republic
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Space Technology
DLR - Research area:Raumfahrt
DLR - Program:R SY - Technik für Raumfahrtsysteme
DLR - Research theme (Project):R - Vorhaben SISTEC
Location: Köln-Porz
Institutes and Institutions:Institut of Simulation and Software Technology > High Performance Computing
Institut of Simulation and Software Technology
Deposited By: Basermann, Dr.-Ing. Achim
Deposited On:09 Jan 2020 09:34
Last Modified:09 Jan 2020 09:34

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