This title appears in the Scientific Report :
2019
Please use the identifier:
http://dx.doi.org/10.1007/978-3-030-13325-2_31 in citations.
KKRnano: Quantum Description of Skyrmions in Chiral B20 Magnets
KKRnano: Quantum Description of Skyrmions in Chiral B20 Magnets
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 c...
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Personal Name(s): | Bornemann, Marcel (Corresponding author) |
---|---|
Baumeister, Paul F. / Zeller, Rudolf / Blügel, Stefan | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Jülich Supercomputing Center; JSC JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: |
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 |
Imprint: |
Cham
Springer International Publishing
2019
|
Physical Description: |
489-503 |
DOI: |
10.1007/978-3-030-13325-2_31 |
Document Type: |
Contribution to a book |
Research Program: |
Computational Science and Mathematical Methods Controlling Configuration-Based Phenomena Controlling Spin-Based Phenomena |
Publikationsportal JuSER |
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520 | |a 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. | ||
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