TY  - CHAP
AU  - Baumeister, Paul F.
AU  - Bornemann, Marcel
AU  - Zeller, Rudolf
AU  - Pleiter, Dirk
TI  - Exascale Scientific Applications: Programming Approaches for Scalability, Performance, and Portability: KKRnano
VL  - 1
CY  - Boca Raton, Florida, USA
PB  - Chapman and Hall/CRC
M1  - FZJ-2017-07782
SN  - 9781138197541
T2  - Chapman & Hall/CRC computational science
SP  - 431-448
PY  - 2017
AB  - 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.
LB  - PUB:(DE-HGF)7
UR  - https://juser.fz-juelich.de/record/840228
ER  -