Contribution to a book

FZJ-2017-07782

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Exascale Scientific Applications: Programming Approaches for Scalability, Performance, and Portability: KKRnano

Baumeister, P. F. (Corresponding author)FZJ* ; Bornemann, M.FZJ* ; Zeller, R.FZJ* ; Pleiter, D.FZJ*

2017
Chapman and Hall/CRC Boca Raton, Florida, USA
ISBN: 9781138197541

Please use a persistent id in citations: http://hdl.handle.net/2128/15976

Abstract: Addressing 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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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)
2. Quanten-Theorie der Materialien (IAS-1)
3. Theoretische Nanoelektronik (IAS-3)

Research Program(s):

1. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)
2. 513 - Supercomputer Facility (POF3-513) (POF3-513)
3. 144 - Controlling Collective States (POF3-144) (POF3-144)

Appears in the scientific report 2017

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Database coverage:

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