Publications of the SimLab Quantum Materials

Journal Article Rohe, D. (Corresponding author) ; Honerkamp , C.
Quasi-particle functional Renormalisation Group calculations in the two-dimensional half-filled Hubbard model at finite temperatures
SciPost physics 9(6), 084 (2020) [10.21468/SciPostPhys.9.6.084]2020 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Winkelmann, M. (Corresponding author) ; Di Napoli, E. ; Wortmann, D. ; Blügel, S.
Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations
Physical review / B 102(19), 195138 (2020) [10.1103/PhysRevB.102.195138]2020 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Hille, C. (Corresponding author) ; Rohe, D. ; Honerkamp, C. ; Andergassen, S.
Pseudogap opening in the two-dimensional Hubbard model: A functional renormalization group analysis
Physical review research 2(3), 033068 (2020) [10.1103/PhysRevResearch.2.033068]2020 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Suarez, E. (Corresponding author) ; Frings, W. ; Attig, N. ; Achilles, S. ; De Amicis, J. ; Eickermann, T. ; Gregory, E. ; Hagemeier, B. ; Herten, A. ; Jitsev, J. ; Krause, D. ; Di Napoli, E. ; Meinke, J. ; Michielsen, K. ; Mohr, B. ; Pleiter, D. ; Strube, A. ; Lippert, T.
Developing Exascale Computing at JSC
2020NIC Symposium 2020
NIC Symposium 2020, JülichJülich, Deutschland, 27 Feb 2020 - 28 Feb 20202020-02-272020-02-28 Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 50, 1 - 19 (2020)2020 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Krishnan, J. (Corresponding author) ; Torabi, R. ; Di Napoli, E. ; Schuppert, A.
A Modified Ising Model of Barabási-Albert Network with Gene-type Spins
Journal of mathematical biology 81, 769–798 (2020) [10.1007/s00285-020-01518-6]2020 Files Fulltext by arXiv.org Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Singer, S. ; Di Napoli, E. (Corresponding author) ; Novaković, V. ; Čaklović, G.
The LAPW Method with Eigendecomposition Based on the Hari--Zimmermann Generalized Hyperbolic SVD
SIAM journal on scientific computing 42(5), C265–C293 (2020) [10.1137/19M1277813]2020 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Bornemann, M. (Corresponding author) ; Baumeister, P. F. ; Zeller, R. ; Blügel, S.
KKRnano: Quantum Description of Skyrmions in Chiral B20 Magnets
2019High 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 489-503 (2019) [10.1007/978-3-030-13325-2_31]2019 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Baumeister, P. F. (Corresponding author) ; Tsukamoto, S.
Analytical PAW Projector Functions for Reduced Bandwidth Requirements
2019Proceedings of the Platform for Advanced Scientific Computing Conference on - PASC '19 - ACM Press New York, New York, USA, 2019. - ISBN 9781450367707 - doi:10.1145/3324989.3325717
the Platform for Advanced Scientific Computing Conference, PASC19, ZurichZurich, Switzerland, 12 Jun 2019 - 14 Jun 20192019-06-122019-06-14 New York : ACM Press 7:1--7:11 (2019) [10.1145/3324989.3325717]2019 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Bornemann, M. (Corresponding author) ; Grytsiuk, S. ; Baumeister, P. F. ; dos Santos Dias, M. ; Zeller, R. ; Lounis, S. ; Blügel, S.
Complex magnetism of B20-MnGe: from spin-spirals, hedgehogs to monopoles
Journal of physics / Condensed matter Condensed matter 31(48), 485801 (2019) [10.1088/1361-648X/ab38a0]2019 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Winkelmann, J. ; Di Napoli, E. (Corresponding author)
Non-linear Least-Squares Optimization of Rational Filters for the Solution of Interior Hermitian Eigenvalue Problems
Frontiers in applied mathematics and statistics 5, 5 (2019) [10.3389/fams.2019.00005]2019 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Winkelmann, J. ; Springer, P. ; Di Napoli, E. (Corresponding author)
ChASE: Chebyshev Accelerated Subspace iteration Eigensolver for sequences of Hermitian eigenvalue problems
ACM transactions on mathematical software 45(2), 21 (2019) [10.1145/3313828]2019 Files Fulltext by arXiv.org Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Davidović, D. (Corresponding author) ; Fabregat-Traver, D. ; Höhnerbach, M. ; Di Napoli, E.
Accelerating the computation of FLAPW methods on heterogeneous architectures
Concurrency and computation 30(24), e4905 - (2018) [10.1002/cpe.4905]2018 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Krause, D. (Corresponding author) ; Rohe, D.
End of an Era at Jülich Supercomputing Centre as JUQUEEN End-of-Life approaches
Innovatives Supercomputing in Deutschland 16(1), 6-7 (2018)2018 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Baumeister, P. F. (Corresponding author) ; Rombach, B. ; Hater, T. ; Griessbach, S. ; Hoffmann, L. ; Bühler, M. ; Pleiter, D.
Strategies for Forward Modelling of Infrared Radiative Transfer on GPUs
2018Parallel Computing is Everywhere
Parallel Computing, ParCo2017, BolognaBologna, Italy, 12 Sep 2017 - 15 Sep 20172017-09-122017-09-15 Amsterdam : IOS Press, Advances in Parallel Computing 32, 369 - 380 (2018) [10.3233/978-1-61499-843-3-369]2018 BibTeX | EndNote: XML, Text | RIS

Journal Article Rößler, T. (Corresponding author) ; Stein, O. ; Heng, Y. ; Baumeister, P. F. ; Hoffmann, L.
Trajectory errors of different numerical integration schemes diagnosed with the MPTRAC advection module driven by ECMWF operational analyses
Geoscientific model development 11(2), 575 - 592 (2018) [10.5194/gmd-11-575-2018]2018 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Krishnan, J. (Corresponding author) ; Mana, P. ; Helias, M. ; Diesmann, M. ; Di Napoli, E.
Perfect Detection of Spikes in the Linear Sub-threshold Dynamics of Point Neurons
Frontiers in neuroinformatics 11, 75 (2018) [10.3389/fninf.2017.00075]2018 Files Fulltext by arXiv.org Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Bornemann, M. (Corresponding author) ; Baumeister, P. F. ; Zeller, R.
KKRnano: Density Functional Theory application for a million atoms
2017JUQUEEN Extreme Scaling Workshop 2017
D. Brömmel, W. Frings, B. J. N. Wylie (Eds.), Meeting location, : 17-22 (2017)2017 BibTeX | EndNote: XML, Text | RIS

Contribution to a book Baumeister, P. F. (Corresponding author) ; Bornemann, M. ; Zeller, R. ; Pleiter, D.
Exascale Scientific Applications: Programming Approaches for Scalability, Performance, and Portability: KKRnano
2017Exascale scientific applications : scalability and performance portability / Straatsma, Tjerk P., ; Williams, Timothy J. ; Antypas, Katerina Boca Raton, Florida, USA : Chapman and Hall/CRC, Chapman & Hall/CRC computational science 1, 431-448 (2017)2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Di Napoli, E. (Corresponding author)
The Jülich Supercomputing Centre Launches the New SimLab Quantum Materials
Innovatives Supercomputing in Deutschland 15(1), 17-19 (2017)2017 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Baumeister, P. F. (Corresponding author) ; Hater, T. ; Pleiter, D. ; Boettiger, H. ; Maurer, T. ; Brunheroto, J. R.
Exploiting In-Memory Processing Capabilities for Density Functional Theory Applications
2017Euro-Par 2016: Parallel Processing Workshops / Desprez, Frederic (Editor) ; Cham : Springer International Publishing, 2017, Chapter 60 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-319-58942-8=978-3-319-58943-5 ; doi:10.1007/978-3-319-58943-5
Euro-Par 2016 International Workshops, GrenobleGrenoble, France, 24 Aug 2016 - 26 Aug 20162016-08-242016-08-26 Cham : Springer International Publishing, Lecture Notes in Computer Science 10104, 750 - 762 (2017) [10.1007/978-3-319-58943-5_60]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Book/Proceedings Di Napoli, E. (Editor) ; Hermanns, M.-A. (Editor) ; Iliev, H. (Editor) ; Lintermann, A. (Editor) ; Peyser, A. (Editor)
High-Performance Scientific Computing - First JARA-HPC Symposium 2016
20171st JARA-HPC Symposium, JHPCS'16, AachenAachen, Germany, 4 Oct 2016 - 5 Oct 20162016-10-042016-10-05 Cham : Springer International Publishing, Lecture Notes in Computer Science 10164, (2017)2017 BibTeX | EndNote: XML, Text | RIS

Journal Article Di Napoli, E. (Corresponding author) ; Peise, E. (Corresponding author) ; Hrywniak, M. (Corresponding author) ; Bientinesi, P. (Corresponding author)
High-performance generation of the Hamiltonian and Overlap matrices in FLAPW methods
Computer physics communications 211, 61-72 (2017) [10.1016/j.cpc.2016.10.003]2017 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Lichtenstein, J. (Corresponding author) ; de la Peña, D. S. ; Rohe, D. ; Di Napoli, E. ; Honerkamp, C. ; Maier, S. A.
High-performance functional Renormalization Group calculations for interacting fermions
Computer physics communications 213, 100-110 (2017) [10.1016/j.cpc.2016.12.013]2017 Files Fulltext by arXiv.org Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Book/Proceedings Baumeister, P. F. ; Bornemann, M. ; Bühler, M. ; Hater, T. ; Krill, B. ; Pleiter, D. ; Zeller, R.
Addressing Materials Science Challenges Using GPU-accelerated POWER8 Nodes
201622nd International Conference on Parallel and Distributed Computing, p. 77-89, GrenobleGrenoble, France, 24 Aug 2016 - 26 Aug 20162016-08-242016-08-26 Germany : Springer-Verlag GmbH, Euro-Par 2016: Parallel Processing; Dutot, Pierre-François; Trystram, Denis (Eds.) (2016)2016 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Hater, T. ; Anlauf, B. ; Baumeister, P. F. ; Bühler, M. ; Kraus, J. ; Pleiter, D. (Corresponding author)
Exploring Energy Efficiency for GPU-Accelerated POWER Servers
2016High Performance Computing / Taufer, Michela (Editor),Chapter 15 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-319-46078-9=978-3-319-46079-6
International Workshop on OpenPOWER for HPC, IWOPH'16, FrankfurtFrankfurt, Germany, 23 Jun 2016 - 23 Jun 20162016-06-232016-06-23 Cham : Springer International Publishing, Lecture Notes in Computer Science 9945, 207 - 227 (2016) [10.1007/978-3-319-46079-6_15]2016 Files BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Fabregat-Traver, D. (Corresponding author) ; Davidović, D. ; Höhnerbach, M. ; Di Napoli, E.
Hybrid CPU-GPU generation of the Hamiltonian and Overlap matrices in FLAPW methods
2016JARA High-Performance Computing Symposium, JHPCS, AachenAachen, Germany, 4 Oct 2016 - 5 Oct 20162016-10-042016-10-05 Springer-Verlag, Lecture Notes in Computer Science 10164, 200-211 (2016) [10.1007/978-3-319-53862-4_17]2016 Files Fulltext by arXiv.org Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Lichtenstein, J. (Corresponding author) ; Winkelmann, J. ; de la Peña, D. S. ; Vidović, T. ; Di Napoli, E.
Parallel adaptive integration in high-performance functional Renormalization Group computations
2016JARA High-Performance Computing Symposium, JHPCS, AachenAachen, Germany, 4 Oct 2016 - 5 Oct 20162016-10-042016-10-05 Springer-Verlag, Lecture Notes in Computer Science 10164, 170-184 (2016) [10.1007/978-3-319-53862-4_15]2016 Files Fulltext by arXiv.org Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Baumeister, P. F. (Corresponding author) ; Bornemann, M. ; Bühler, M. ; Hater, T. ; Krill, B. ; Pleiter, D. ; Zeller, R.
Addressing Materials Science Challenges Using GPU-accelerated POWER8 Nodes
2016Euro-Par 2016: Parallel Processing / Dutot, Pierre-François (Editor) ; Cham : Springer International Publishing, 2016, Chapter 6 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-319-43658-6=978-3-319-43659-3
Euro-Par 2016, GrenobleGrenoble, France, 24 Aug 2016 - 26 Aug 20162016-08-242016-08-26 Cham : Springer International Publishing, Lecture Notes in Computer Science 9833, 77 - 89 (2016) [10.1007/978-3-319-43659-3_6]2016 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Yue, S.-Y. ; Zhang, X. ; Stackhouse, S. ; Qin, G. ; Di Napoli, E. ; Hu, M. (Corresponding author)
Methodology for determining the electronic thermal conductivity of metals via direct nonequilibrium ab initio molecular dynamics
Physical review / B 94(7), 075149 (2016) [10.1103/PhysRevB.94.075149]2016 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Di Napoli, E. (Corresponding author) ; Polizzi, E. ; Saad, Y.
Efficient estimation of eigenvalue counts in an interval
Numerical linear algebra with applications 23(4), 674-692 (2016) [10.1002/nla.2048]2016 BibTeX | EndNote: XML, Text | RIS

Journal Article Rohe, D. (Corresponding author)
Hierarchical parallelisation of functional renormalisation group calculations — hp-fRG
Computer physics communications 207, 160-169 (2016) [10.1016/j.cpc.2016.05.024]2016 Files BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Lührs, S. (Corresponding author) ; Rohe, D. ; Schnurpfeil, A. ; Thust, K. ; Frings, W.
Flexible and Generic Workflow Management
2016Parallel Computing: On the Road to Exascale
International Conference on Parallel Computing 2015, ParCo 2015, EdinburghEdinburgh, United Kingdom, 1 Sep 2015 - 4 Sep 20152015-09-012015-09-04 Amsterdam : IOS Press, Advances in parallel computing 27, (2016) [10.3233/978-1-61499-621-7-431]2016 Files BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Baumeister, P. F. (Corresponding author) ; Hater, T. ; Kraus, J. ; Pleiter, D. ; Wahl, P.
A Performance Model for GPU-Accelerated FDTD Applications
20152015 IEEE 22nd International Conference on High Performance Computing (HiPC) : [Proceedings] - IEEE, 2015. - ISBN 978-1-4673-8488-9
2015 IEEE 22nd International Conference on High Performance Computing (HiPC), BengaluruBengaluru, India, 16 Dec 2015 - 19 Dec 20152015-12-162015-12-19 IEEE 185 - 193 (2015) [10.1109/HiPC.2015.24]2015 Files BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Baumeister, P. F. ; Boettiger, H. ; Brunheroto, J. ; Hater, T. (Corresponding author) ; Maurer, T. ; Nobile, A. ; Pleiter, D.
Accelerating LBM and LQCD Application Kernels by In-Memory Processing
2015High Performance Computing / ; Cham : Springer International Publishing, 2015, Chapter 8 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-319-20118-4=978-3-319-20119-1 ; doi:10.1007/978-3-319-20119-1
ISC High Performance 2015, ISC2015, FrankfurtFrankfurt, Germany, 12 Jul 2015 - 16 Jul 20152015-07-122015-07-16 Cham : Springer International Publishing, Lecture Notes in Computer Science 9137, 96 - 112 (2015) [10.1007/978-3-319-20119-1_8]2015 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Adinets, A. ; Baumeister, P. F. (Corresponding Author) ; Böttiger, H. ; Hater, T. ; Maurer, T. ; Pleiter, D. ; Schenck, W. ; Schifano, S. F.
Performance Evaluation of Scientific Applications on POWER8
2015High Performance Computing Systems. Performance Modeling, Benchmarking, and Simulation / ; Cham : Springer International Publishing, 2015, Chapter 2 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-319-17247-7=978-3-319-17248-4 ; doi:10.1007/978-3-319-17248-4
5th International Workshop on Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems (held as part of SC14), PMBS 2014, New Orleans, LANew Orleans, LA, USA, 16 Nov 2014 - 16 Nov 20142014-11-162014-11-16 Cham : Springer International Publishing, Lecture Notes in Computer Science 8966, 24 - 45 (2015) [10.1007/978-3-319-17248-4_2]2015 BibTeX | EndNote: XML, Text | RIS

Journal Article Berljafa, M. ; Wortmann, D. ; Di Napoli, E.
An optimized and scalable eigensolver for sequences of eigenvalue problems
Concurrency and computation 27(4), 905–922 (2015) [10.1002/cpe.3394]2015 Files BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Berljafa, M. ; Di Napoli, E. (Corresponding Author)
A Parallel and Scalable Iterative Solver for Sequences of Dense Eigenproblems Arising in FLAPW
2014Parallel Processing and Applied Mathematics
The 10th International Conference on Parallel Processing and Applied Mathematics, PPAM 2013, WarsawWarsaw, Poland, 8 Sep 2013 - 11 Sep 20132013-09-082013-09-11 Berlin, Heidelberg : Springer Berlin Heidelberg, Lecture Notes in Computer Science 8385, 395 - 406 (2014) [10.1007/978-3-642-55195-6_37]2014 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Di Napoli, E.
Opening Workshop of the Simulation Laboratory "Ab Initio"
Innovatives Supercomputing in Deutschland 12(1), 100-101 (2014)2014 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Di Napoli, E. (Corresponding Author)
Numerical methods for the eigenvalue problem in electronic structure computations
201445th IFF Spring School 2014 "Computing Solids – Models, ab-initio methods and supercomputing", ed. S. Blügel, N. Helbig, V. Meden, D. Wortmann Juelich : Forschungszentrum Juelich GmbH, Schriften des Forschungszentrums Jülich Reihe Schlüsseltechnologien / Key Technologies 74, D3.1 - D3.28 (2014)2014 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Di Napoli, E. (Corresponding Author) ; Fabregat-Traver, D. ; Quintana-Ortí, G. ; Bientinesi, P.
Towards an efficient use of the BLAS library for multilinear tensor contractions
Applied mathematics and computation 235, 454 - 468 (2014) [10.1016/j.amc.2014.02.051]2014 Files BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Baumeister, P. F. (Corresponding Author) ; Boettiger, H. ; Hater, T. ; Knobloch, M. ; Maurer, T. ; Nobile, A. ; Pleiter, D. ; Vandenbergen, N.
Characterizing Performance of Applications on Blue Gene/Q
2014Parallel Computing: Accelerating Computational Science and Engineering (CSE)
International Conference on Parallel Computing, ParCo 2013, MunichMunich, Germany, 10 Sep 2013 - 13 Sep 20132013-09-102013-09-13 IOS Press, Advances in Parallel Computing 25, 113-122 (2014) [10.3233/978-1-61499-381-0-113]2014 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Di Napoli, E. (Corresponding author) ; Berljafa, M.
Block iterative eigensolvers for sequences of correlated eigenvalue problems
Computer physics communications 184(11), 2478 - 2488 (2013) [10.1016/j.cpc.2013.06.017]2013 Files Fulltext by arXiv.org Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Krämer, L. ; Di Napoli, E. ; Galgon, M. ; Lang, B. ; Bientinesi, P.
Dissecting the FEAST algorithm for generalized eigenproblems
Journal of computational and applied mathematics 244, 1 - 9 (2013) [10.1016/j.cam.2012.11.014]2013 Files BibTeX | EndNote: XML, Text | RIS

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