%0 Book Section
%A Baumeister, Paul F.
%A Bornemann, Marcel
%A Zeller, Rudolf
%A Pleiter, Dirk
%T Exascale Scientific Applications: Programming Approaches for Scalability, Performance, and Portability: KKRnano
%V 1
%C Boca Raton, Florida, USA
%I Chapman and Hall/CRC
%M FZJ-2017-07782
%@ 9781138197541
%B Chapman & Hall/CRC computational science
%P 431-448
%D 2017
%< Exascale scientific applications : scalability and performance portability / Straatsma, Tjerk P., ; Williams, Timothy J. ; Antypas, Katerina
%X 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.
%F PUB:(DE-HGF)7
%9 Contribution to a book
%U https://juser.fz-juelich.de/record/840228