3 papers
cs.DC2017
Accelerating the computation of FLAPW methods on heterogeneous architectures
Davor Davidović, Diego Fabregat-Traver, Markus Höhnerbach +1
Legacy codes in computational science and engineering have been very successful in providing essential functionality to researchers. However, they are not capable of exploiting the…
cs.CE2016
Hybrid CPU-GPU generation of the Hamiltonian and Overlap matrices in FLAPW methods
Diego Fabregat-Traver, Davor Davidović, Markus Höhnerbach +1
In this paper we focus on the integration of high-performance numerical libraries in ab initio codes and the portability of performance and scalability. The target of our work is F…
cs.CE2016
The Vectorization of the Tersoff Multi-Body Potential: An Exercise in Performance Portability
Markus Höhnerbach, Ahmed E. Ismail, Paolo Bientinesi
Molecular dynamics simulations, an indispensable research tool in computational chemistry and materials science, consume a significant portion of the supercomputing cycles around t…