This title appears in the Scientific Report : 2019 

KKRnano: Quantum Description of Skyrmions in Chiral B20 Magnets
Bornemann, Marcel (Corresponding author)
Baumeister, Paul F. / Zeller, Rudolf / Blügel, Stefan
Quanten-Theorie der Materialien; IAS-1
Jülich Supercomputing Center; JSC
JARA - HPC; JARA-HPC
JARA-FIT; JARA-FIT
Quanten-Theorie der Materialien; PGI-1
High Performance Computing in Science and Engineering ' 18 / Nagel, Wolfgang E. (Editor) ; Cham : Springer International Publishing, 2019, Chapter 31 ; ISBN: 978-3-030-13324-5 ; doi:10.1007/978-3-030-13325-2
Cham Springer International Publishing 2019
489-503
10.1007/978-3-030-13325-2_31
Contribution to a book
Computational Science and Mathematical Methods
Controlling Configuration-Based Phenomena
Controlling Spin-Based Phenomena
Please use the identifier: http://dx.doi.org/10.1007/978-3-030-13325-2_31 in citations.
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.