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KKRnano: Quantum Description of Skyrmions in Chiral B20 Magnets

In: High Performance Computing in Science and Engineering ' 18

Author

Listed:
  • Marcel Bornemann

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

  • Paul F. Baumeister

    (Forschungszentru Jülich, Jülich Supercomputing Centre)

  • Rudolf Zeller

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

  • Stefan Blügel

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

Abstract

We present the latest version of the linear-scaling electronic structure code KKRnano, in which an enhanced Korringa-Kohn-Rostoker (KKR) scheme is utilized to perform Density Functional Theory (DFT) calculations. The code allows us to treat system sizes of up to several thousands of atoms per unit cell and to simulate a non-collinear alignment of atomic spins. This capability is used to investigate nanometer-sized magnetic textures in the germanide B20-MnGe, a material that is potentially going to play an important role in future spintronic devices. A performance analysis of KKRnano on Hazel Hen emphasizes the good scaling behaviour with increasing system size and demonstrates the extensive integration of highly optimized libraries.

Suggested Citation

  • Marcel Bornemann & Paul F. Baumeister & Rudolf Zeller & Stefan Blügel, 2019. "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 ' 18, pages 489-503, Springer.
    • Handle: RePEc:spr:sprchp:978-3-030-13325-2_31
    DOI: 10.1007/978-3-030-13325-2_31
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