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KKRnano: Quantum Description of Skyrmions in Chiral B20 Magnets

In: High Performance Computing in Science and Engineering '19

Author

Listed:
  • Marcel Bornemann

    (Peter Grünberg Institute and (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich
    RWTH Aachen University)

  • Paul F. Baumeister

    (Jülich Supercomputing Centre, Forschungszentrum Jülich)

  • Rudolf Zeller

    (Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich)

  • Stefan Blügel

    (Peter Grünberg Institute and (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich)

Abstract

We present the linear-scaling electronic-structure code KKRnano which is useful to perform Density-Functional-Theory (DFT) calculations for systems containing a large number of atoms. The code is based on a modified Korringa-Kohn-Rostoker (KKR) Green-function scheme and allows us to treat systems with up to thousands of atoms per unit cell. The capability of the code for the treatment of non-collinear alignments of atomic spins is used for the investigation of nanometer-sized magnetic textures in the germanide B20-MnGe, a material that is considered to play an important role in future spintronic devices. A performance analysis of KKRnano on Hazel Hen shows an efficient scaling behaviour with increasing system size and demonstrates an extensive integration of highly optimized libraries.

Suggested Citation

  • Marcel Bornemann & Paul F. Baumeister & Rudolf Zeller & Stefan Blügel, 2021. "KKRnano: Quantum Description of Skyrmions in Chiral B20 Magnets," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering '19, pages 191-205, Springer.
    • Handle: RePEc:spr:sprchp:978-3-030-66792-4_14
    DOI: 10.1007/978-3-030-66792-4_14
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