Regensburg 2016 – scientific programme

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DS: Fachverband Dünne Schichten

DS 56: Focussed Session: Resistive Effects II

DS 56.5: Talk

Friday, March 11, 2016, 11:15–11:30, H11

KKRnano: A Massively Parallel KKR Green's Function Code for Large Scale Systems — •Marcel Bornemann, Rudolf Zeller, Roman Kovacik, and Stefan Blügel — Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

The advent of exascale supercomputers may enable researchers to perform electronic structure calculations for systems that exceed the realm of conventional solid state physics and reach deep into the field of material sciences. In Jülich, we developed the KKRnano code [1] to facilitate the research of systems containing up to 10000 atoms and beyond. This ability is crucial to the study of effects of chemical and structural disorder, doping, single and line defects in various materials which are, from a theoretical point of view, insufficiently understood so far. In KKRnano we apply the Korringa-Kohn-Rostocker Green's function method that is already widely used in computer programs aiming at smaller system sizes. By extending its theoretical framework we were able to come up with a code whose requirements for computational resources, e.g. memory and CPU time, scale linearly with system size. In the past we have applied KKRnano 1.0 to phase change materials [2]. Currently we are developing KKRnano 2.0 that we plan to apply to oxide systems in conjunction with the understanding of the switching behavior of VCM type ReRAM.

This work is supported by the DFG via SFB 917.

References: [1] A. Thiess et al., Phys. Rev. B 85 , 235103 (2012), [2] W. Zhang et al., Nature Materials 11, 952 (2012)