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000840228 1001_ $$0P:(DE-Juel1)156619$$aBaumeister, Paul F.$$b0$$eCorresponding author$$ufzj
000840228 245__ $$aExascale Scientific Applications: Programming Approaches for Scalability, Performance, and Portability: KKRnano
000840228 260__ $$aBoca Raton, Florida, USA$$bChapman and Hall/CRC$$c2017
000840228 29510 $$aExascale scientific applications : scalability and performance portability / Straatsma, Tjerk P., ; Williams, Timothy J. ; Antypas, Katerina
000840228 300__ $$a431-448
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000840228 4900_ $$aChapman & Hall/CRC computational science$$v1
000840228 520__ $$aAddressing certain materials science problems, e.g. inhomogeneous materials, using Density Functional Theory will require exascale compute capabilities as a sufficiently large number of atoms need to be simulated. In this chapter we consider a particular approach and an implementation that is optimized for extreme scale parallelism. We provide an overview on the Kohn-Sham approach as well as its application areas and discuss in detail the application KKRnano. Here we focus on recent efforts to port this application to GPU-accelerated architectures.
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000840228 7001_ $$0P:(DE-Juel1)165995$$aBornemann, Marcel$$b1$$ufzj
000840228 7001_ $$0P:(DE-Juel1)131057$$aZeller, Rudolf$$b2$$ufzj
000840228 7001_ $$0P:(DE-Juel1)144441$$aPleiter, Dirk$$b3$$ufzj
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000840228 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x1
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