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.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
R. Zeller, J. Phys.: Condens. Matter 20, 294215 (2008)
A. Thiess, R. Zeller, M. Bolten, P.H. Dederichs, S. Blügel, Phy. Rev. B 85, 235103 (2012)
M. Bornemann, Large-scale Investigations of Non-trivial Magnetic Textures in Chiral Magnets with Density Functional Theory. PhD thesis, RWTH Aachen University, Aachen. Submitted
T. Tanigaki, K. Shibata, N. Kanazawa, X. Yu, Y. Onose, H.S. Park, D. Shindo, Y. Tokura, Nano Lett. 15, 5438 (2015)
F.N. Rybakov, A.B. Borisov, S. Blügel, N.S. Kiselev, New J. Phys. 18, 045002 (2016)
R.W. Freund, N.M. Nachtigal, Numer. Math. 60, 315 (1991)
R. Zeller, J. Deutz, P. Dederichs, Solid State Commun. 44, 993 (1982)
R. Zeller, P.H. Dederichs, B. Újfalussy, L. Szunyogh, P. Weinberger, Phy. Rev. B 52, 8807 (1995)
D. Brömmel, W. Frings, B.J.N. Wylie, JUQUEEN Extreme Scaling Workshop 2017. Tech. rep. (2017)
E. Feldtkeller, IEEE Trans. Magn. 53, 1 (2017)
N. Kanazawa, S. Seki, Y. Tokura, Adv. Mater. 29, 1603227 (2017)
N. Kanazawa, Y. Onose, T. Arima, D. Okuyama, K. Ohoyama, S. Wakimoto, K. Kakurai, S. Ishiwata, Y. Tokura, Phys. Rev. Lett. 106, 156603 (2011)
N. Kanazawa, J.H. Kim, D.S. Inosov, J.S. White, N. Egetenmeyer, J.L. Gavilano, S. Ishiwata, Y. Onose, T. Arima, B. Keimer, Y. Tokura, Phy. Rev. B 86, 134425 (2012)
S.V. Grigoriev, N.M. Potapova, S.A. Siegfried, V.A. Dyadkin, E.V. Moskvin, V. Dmitriev, D. Menzel, C.D. Dewhurst, D. Chernyshov, R.A. Sadykov, L.N. Fomicheva, A.V. Tsvyashchenko, Phys. Rev. Lett. 110, 207201 (2013)
N. Martin, M. Deutsch, F. Bert, D. Andreica, A. Amato, P. Bonfà, R. De Renzi, U.K. Röler, P. Bonville, L.N. Fomicheva, A.V. Tsvyashchenko, I. Mirebeau, Phy. Rev. B 93, 174405 (2016)
A. Fert, N. Reyren, V. Cros, Nat. Rev. Mater. 2, 17031 (2017)
E. Altynbaev, S.A. Siegfried, E. Moskvin, D. Menzel, C. Dewhurst, A. Heinemann, A. Feoktystov, L. Fomicheva, A. Tsvyashchenko, S. Grigoriev, Phys. Rev. B 94, 174403 (2016)
T. Koretsune, N. Nagaosa, R. Arita, Sci. Rep. 5, 13302 (2015)
A. Yaouanc, P. Dalmas de Réotier, A. Maisuradze, B. Roessli, Phy. Rev. B 95, 174422 (2017)
O.L. Makarova, A.V. Tsvyashchenko, G. Andre, F. Porcher, L.N. Fomicheva, N. Rey, I. Mirebeau, Phy. Re. B 85, 205205 (2012)
U.K. Röler, J. Phys: Conf. Ser. 391, 012104 (2012)
M.J. Stolt, X. Sigelko, N. Mathur, S. Jin, Chem. Mater. 30, 1146 (2018)
V.A. Chizhikov, V.E. Dmitrienko, Phy. Rev. B 88, 214402 (2013)
M. Bornemann, S. Grytsiuk, P.F. Baumeister, M. dos Santos Dias, R. Zeller, S. Lounis, S. Blügel, J. Phy.: Condensed Matter 31, 485801 (2019)
Acknowledgements
The authors gratefully acknowledge the Gauss Centre for Supercomputing e.V. (www.gauss-centre.eu) for funding this project by providing computing time through the project GCS-KKRN on the GCS Supercomputer Hazel Hen at Hchstleistungsrechenzentrum Stuttgart (HLRS).
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2021 Springer Nature Switzerland AG
About this paper
Cite this paper
Bornemann, M., Baumeister, P.F., Zeller, R., Blügel, S. (2021). KKRnano: Quantum Description of Skyrmions in Chiral B20 Magnets. In: Nagel, W.E., Kröner, D.H., Resch, M.M. (eds) High Performance Computing in Science and Engineering '19. Springer, Cham. https://doi.org/10.1007/978-3-030-66792-4_14
Download citation
DOI: https://doi.org/10.1007/978-3-030-66792-4_14
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-030-66791-7
Online ISBN: 978-3-030-66792-4
eBook Packages: Mathematics and StatisticsMathematics and Statistics (R0)