KKRnano: Quantum Description of Skyrmions in Chiral B20 Magnets

Marcel Bornemann (), Paul F. Baumeister (), Rudolf Zeller () and Stefan Blügel ()
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Marcel Bornemann: Peter Grünberg Institute and (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich
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

A chapter in High Performance Computing in Science and Engineering '19, 2021, pp 191-205 from Springer

Abstract: 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.

Date: 2021
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DOI: 10.1007/978-3-030-66792-4_14

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