Institute for Advanced Simulation (IAS)

Jülich Supercomputing Centre (JSC)

Publications

In this page are listed all recent and past publications of the SDLQM team.

Poster (After Call) Di Napoli, E.FZJ* ; Davidovic, D. (Corresponding author) ; Genovese, L.
Learning Materials at eXascale
2024ISC High Performance 2024, ISC24, HamburgHamburg, Germany, 12 May 2024 - 16 May 20242024-05-122024-05-16 [10.34734/FZJ-2025-02426] OpenAccess Files Fulltext BibTeX | EndNote: XML, Text | RIS

Software Wu, X. (Corresponding author)FZJ* ; Winkelmann, J. ; Davidovic, D. ; Di Napoli, E.FZJ* ; Suckert, J. R. ; Achilles, S.FZJ*
ChASE-library/ChASE: Added CI pipeline for automatic building and testing (v1.5.0)
[10.5281/ZENODO.13850610] BibTeX | EndNote: XML, Text | RIS

Journal Article Di Napoli, E. (Corresponding author)FZJ* ; Wu, X.FZJ* ; Bornhake, T. ; Kowalski, P. M.FZJ*
Computing formation enthalpies through an explainable machine learning method: the case of lanthanide orthophosphates solid solutions
Frontiers in applied mathematics and statistics 10, 1355726 (2024) [10.3389/fams.2024.1355726]2024 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Software Wu, X.FZJ* ; Di Napoli, E. (Corresponding author)FZJ*
ChASE-library/ChASE: ChASE (v1.4.0)
[10.5281/ZENODO.8220811] BibTeX | EndNote: XML, Text | RIS

Preprint Di Napoli, E. (Corresponding author)FZJ* ; Wu, X.FZJ* ; Bornhake, T. ; Kowalski, P. M.FZJ*
Computing formation enthalpies through an explainable machine learning method: the case of Lanthanide Orthophosphates solid solutions
arXiv (2023) [10.48550/ARXIV.2303.03748]2023 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Poster (Other) Di Napoli, E. (Corresponding author)FZJ* ; Rohe, D.FZJ*
CASA Simulation and Data Lab Quantum Materials
2023JSC's End-of-Year Colloquium 2023, JülichJülich, Germany, 5 Dec 2023 - 5 Dec 20232023-12-052023-12-05 BibTeX | EndNote: XML, Text | RIS

Talk (non-conference) (Other) Di Napoli, E. (Corresponding author)FZJ* ; Wu, X.FZJ*
The evolution of chase towards JUWELS Booster execution at scale
2023JSC's End-of-Year Colloquium 2023, GermanyGermany, 5 Dec 2023 - 5 Dec 20232023-12-052023-12-05 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Di Napoli, E. (Corresponding author)FZJ* ; Wu, X. (Corresponding author)FZJ*
Advancing the Distributed Multi-GPU ChASE Library through Algorithm Optimization and NCCL Library
202314th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Heterogeneous Systems, ScalAH23, DenverDenver, USA, 12 Nov 2023 - 17 Nov 20232023-11-122023-11-17 Fulltext BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Wu, X. (Corresponding author)FZJ* ; Di Napoli, E.FZJ*
Advancing the distributed Multi-GPU ChASE library through algorithm optimization and NCCL library
2023SC-W 2023: Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis, Denver, CODenver, CO, USA, 12 Nov 2023 - 17 Nov 20232023-11-122023-11-17 ACM New York, NY, USA 1688–1696 (2023) [10.1145/3624062.3624249]2023 OpenAccess Files Fulltext BibTeX | EndNote: XML, Text | RIS

Software WU, X.FZJ* ; Di Napoli, E. (Corresponding author)FZJ*
ChASE-library/ChASE: ChASE v1.3.0. Major release.
[10.5281/ZENODO.7716786] BibTeX | EndNote: XML, Text | RIS

Software Wu, X. (Corresponding author)FZJ* ; Petit, Q.
SMG2S: v1.2.0 Release
[10.5281/ZENODO.2692117] BibTeX | EndNote: XML, Text | RIS

Software Winkelmann, J. ; Davidovic, D. ; Wu, X.FZJ* ; Achilles, S.FZJ* ; Di Napoli, E. (Corresponding author)FZJ*
ChASE-library/ChASE: ChASE v1.1.2 Release
[10.5281/ZENODO.6639466] BibTeX | EndNote: XML, Text | RIS

Lecture (Invited) Wu, X. (Corresponding author)FZJ*
High-Performance Matrix Computations: Sparse Matrix Applications: CG & PageRank
2022Lecture at RWTH Aachen (Germany), 26 Jan 2022 - 26 Jan 20222022-01-262022-01-26 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Lecture (Invited) Wu, X. (Corresponding author)FZJ*
High-Performance Matrix Computations: Sparse Matrix Representations and Computations
2022Lecture at RWTH Aachen (Germany), 24 Jan 2022 - 24 Jan 20222022-01-242022-01-24 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Wu, X. (Corresponding author)FZJ* ; Davidović, D.Extern* ; Achilles, S.FZJ* ; Di Napoli, E.FZJ*
ChASE - A Distributed Hybrid CPU-GPU Eigensolver for Large-scale Hermitian Eigenvalue Problems
2022Platform for Advanced Scientific Computing, PASC22, BaselBasel, Switzerland, 27 Jun 2022 - 29 Jun 20222022-06-272022-06-29 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Di Napoli, E. (Corresponding author)FZJ* ; Bientinesi, P. ; Li, J. ; Uschmajew, A.
Editorial: High-performance tensor computations in scientific computing and data science
Frontiers in applied mathematics and statistics 8, 1038885 (2022) [10.3389/fams.2022.1038885]2022 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Di Napoli, E. (Corresponding author)FZJ* ; Wu, X.FZJ*
ChAS(E)ing Hermitian dense eigenproblems with subspace iteration on large scale hybrid platforms with application to DFT
2022CECAM workshop -- Challenges and Advances in Solving Eigenproblems for Electronic-Structure Theory, LausanneLausanne, Switzerland, 15 Nov 2022 - 18 Nov 20222022-11-152022-11-18 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Internal Report Kotzur, L. (Corresponding author)FZJ* ; Hoffmann, M.FZJ*RWTH* ; Priesmann, J. ; Nolting, L. ; Patil, S.FZJ* ; Kullmann, F.FZJ* ; Gross, T.FZJ*RWTH* ; Markewitz, P.FZJ* ; Linssen, J.FZJ* ; Rohe, D.FZJ* ; Praktiknjo, A. ; Stolten, D.FZJ*RWTH*
Abschlussbericht METIS - Methods und Models for Energy Transformation and Integration Systems
50 pp. (2022)2022 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Wu, X.FZJ* ; Davidovic, D. ; Achilles, S.FZJ* ; Di Napoli, E. (Corresponding author)FZJ*
ChASE - A Distributed Hybrid CPU-GPU Eigensolver for Large-scale Hermitian Eigenvalue Problems
2022Proceedings of the Platform for Advanced Scientific Computing Conference - ACM New York, NY, USA, 2022. - ISBN 9781450394109 - doi:10.1145/3539781.3539792
Platform for Advanced Scientific Computing, PASC22, BaselBasel, Switzerland, 27 Jun 2022 - 29 Jun 20222022-06-272022-06-29 ACM New York, NY, USA 12 pages (2022) [10.1145/3539781.3539792]2022 Files Fulltext by OpenAccess repository Fulltext by arXiv.org BibTeX | EndNote: XML, Text | RIS

Journal Article Hauck, J. B. (Corresponding author) ; Honerkamp, C. ; Achilles, S.FZJ* ; Kennes, D. M.
Electronic instabilities in Penrose quasicrystals: Competition, coexistence, and collaboration of order
Physical review research 3(2), 023180 (2021) [10.1103/PhysRevResearch.3.023180]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Schäfer, T. (Corresponding author) ; Wentzell, N. ; Šimkovic, F. ; He, Y.-Y. ; Hille, C. ; Klett, M. ; Eckhardt, C. J. ; Arzhang, B. ; Harkov, V. ; Le Régent, F.-M. ; Kirsch, A. ; Wang, Y. ; Kim, A. J. ; Kozik, E. ; Stepanov, E. A. ; Kauch, A. ; Andergassen, S. ; Hansmann, P. ; Rohe, D.FZJ* ; Vilk, Y. M. ; LeBlanc, J. P. F. ; Zhang, S. ; Tremblay, A. -M. S. ; Ferrero, M. ; Parcollet, O. ; Georges, A.
Tracking the Footprints of Spin Fluctuations: A MultiMethod, MultiMessenger Study of the Two-Dimensional Hubbard Model
Physical review / X 11(1), 011058 (2021) [10.1103/PhysRevX.11.011058]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Other) Winkelmann, M.FZJ* ; Di Napoli, E.FZJ* ; Wortmann, D.FZJ* ; Zeller, R.FZJ* ; Blügel, S. (Corresponding author)FZJ*
Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations
2021APS March Meeting 2021, OnlineOnline, USA, 15 Mar 2021 - 19 Mar 20212021-03-152021-03-19 BibTeX | EndNote: XML, Text | RIS

Journal Article Winkelmann, M. (Corresponding author)FZJ* ; Di Napoli, E.FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ*
Solution to the modified Helmholtz equation for arbitrary periodic charge densities
Frontiers in physics 8, 618142 (2021) [10.3389/fphy.2020.618142]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Zhang, X.Extern* ; Achilles, S.FZJ* ; Winkelmann, J. ; Haas, R. ; Schleife, A. ; Di Napoli, E. (Corresponding author)FZJ*
Solving the Bethe-Salpeter equation on massively parallel architectures
Computer physics communications 267, 108081 (2021) [10.1016/j.cpc.2021.108081]2021 Files Fulltext by arXiv.org Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kollnig, K. ; Bientinesi, P. ; Di Napoli, E. (Corresponding author)FZJ*
Rational Spectral Filters with Optimal Convergence Rate
SIAM journal on scientific computing 43(4), A2660–A2684 (2021) [10.1137/20M1313933]2021 Files Fulltext by arXiv.org Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Rohe, D. (Corresponding author)FZJ* ; Honerkamp , C.RWTH*
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)FZJ* ; Di Napoli, E.FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ*
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)Extern* ; Rohe, D.FZJ* ; Honerkamp, C.RWTH* ; Andergassen, S.Extern*
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)FZJ* ; Frings, W.FZJ* ; Attig, N.FZJ* ; Achilles, S.RWTH* ; De Amicis, J.FZJ* ; Eickermann, T.FZJ* ; Gregory, E.FZJ* ; Hagemeier, B.FZJ* ; Herten, A.FZJ* ; Jitsev, J.FZJ* ; Krause, D.FZJ* ; Di Napoli, E.FZJ* ; Meinke, J.FZJ* ; Michielsen, K.FZJ* ; Mohr, B.FZJ* ; Pleiter, D.FZJ* ; Strube, A.FZJ* ; Lippert, T.FZJ*
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.FZJ* ; 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)FZJ* ; Novaković, V. ; Čaklović, G.FZJ*
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

Conference Presentation (Plenary/Keynote) Di Napoli, E. (Corresponding author)FZJ*
SimLab Quantum Materials: A model for domain-specific sustainable support and development
2019Workshop on High-performance Computing for functional Renormalization Group, HPC4fRG, RWTH AachenAachen, RWTH Aachen, Germany, 8 Jul 2019 - 9 Jul 20192019-07-082019-07-09 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Plenary/Keynote) Di Napoli, E. (Corresponding author)FZJ*
Filtering Subspaces: How Parallelism and HPC gave new life to an old eigenvalue solver method
201913th Workshop on Parallel Numerics, ParNum19, DubrovnikDubrovnik, Croatia, 28 Oct 2019 - 30 Oct 20192019-10-282019-10-30 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Di Napoli, E. (Corresponding author)FZJ* ; Winkelmann, J.FZJ* ; Kollnig, K.
Optimizing rational filters for interior eigenvalue solvers
2019SPPEXA Final Symposium 2019, SPPEXA, DresdenDresden, Germany, 21 Oct 2019 - 23 Oct 20192019-10-212019-10-23 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Di Napoli, E. (Corresponding author)FZJ* ; Winkelmann, J.FZJ* ; Schleife, A.
The ChASE library for Large Hermitian Eigenvalue Problems
2019SIAM Computational Science and Engineering, CSE 19, SpokaneSpokane, USA, 24 Feb 2019 - 1 Mar 20192019-02-242019-03-01 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Poster (After Call) Baumeister, P. F. (Corresponding author)FZJ*
A Spherical Harmonic Oscillator Basis for Reduced Bandwidth Requirements
2019Platform for Advanced Scientific Computing Conference, PASC19, ETH ZurichZurich, ETH Zurich, Switzerland, 12 Jun 2019 - 14 Jun 20192019-06-122019-06-14 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Baumeister, P. F. (Corresponding author)FZJ* ; Tsukamoto, S.FZJ*
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

Poster (Other) Kotzur, L. (Corresponding author)FZJ* ; Nolting, L.RWTH* ; Smolenko, A.FZJ* ; Priesmann, J.RWTH* ; Gross, T.FZJ* ; Hoffmann, M.FZJ* ; Beer, R.FZJ* ; Kullmann, F.FZJ* ; Ryberg, S. D.FZJ* ; Kuckertz, P.FZJ* ; Rohe, D.FZJ* ; Praktiknjo, A.RWTH* ; Stolten, D.FZJ*RWTH* ; Robinius, M.FZJ*
METIS - Methods and Models for Energy Transformation and Integration Systems
2019Präsenztreffen des Forschungsnetzwerk Energie - Energiesystemanalyse, AachenAachen, Germany, 23 May 2019 - 24 May 20192019-05-232019-05-24 BibTeX | EndNote: XML, Text | RIS

Journal Article Winkelmann, J.RWTH* ; Di Napoli, E. (Corresponding author)FZJ*
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.FZJ* ; Springer, P. ; Di Napoli, E. (Corresponding author)FZJ*
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 OpenAccess repository Fulltext by arXiv.org BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Di Napoli, E. (Corresponding author)FZJ* ; Winkelmann, J.FZJ* ; Springer, P.RWTH*
The ChASE Library: parameter elimination and software architecture
201810th International Workshop on Parallel Matrix Algorithms and Applications, PMAA18, ZurichZurich, Switzerland, 27 Jun 2018 - 29 Jun 20182018-06-272018-06-29 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Davidović, D. (Corresponding author) ; Fabregat-Traver, D. ; Höhnerbach, M. ; Di Napoli, E.FZJ*
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

Talk (non-conference) (Invited) Di Napoli, E. (Corresponding author)FZJ*
Simulating Quantum Materials
2018Seminar at Ruđer Bošković Institute, ZagrebZagreb, Croatia, 29 May 20182018-05-29 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Di Napoli, E. (Corresponding author)FZJ* ; Winkelmann, J.FZJ* ; Schleife, A.
The ChASE Library for Large Hermitian eigenvalue Problems
20188th Joint Laboratory for Extreme Scale Computing Workshop, JLESC, BarcelonaBarcelona, Spain, 17 Apr 2018 - 19 Apr 20182018-04-172018-04-19 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Other) Hinzen, M. (Corresponding author)FZJ* ; Di Napoli, E.FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ*
The Kerker Preconditioner for FLAPW Methods with Charge Density Mixing
2018Frühjahrstagung der Deutschen Physikalischen Gesellschaft, BerlinBerlin, Germany, 11 Mar 2018 - 16 Mar 20182018-03-112018-03-16 BibTeX | EndNote: XML, Text | RIS

Journal Article Krishnan, J. (Corresponding author)FZJ* ; Mana, P. ; Helias, M.FZJ* ; Diesmann, M.FZJ* ; Di Napoli, E.FZJ*
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 OpenAccess repository Fulltext by arXiv.org BibTeX | EndNote: XML, Text | RIS

Talk (non-conference) (Other) Di Napoli, E. (Corresponding author)FZJ*
Simulating Quantum Materials: goals, obstacles and perspectives in the era of pre-exascale computing
2017JSC-Jahresabschlusskolloquium 2017, JülichJülich, Germany, 12 Dec 2017 - 12 Dec 20172017-12-122017-12-12 BibTeX | EndNote: XML, Text | RIS

Preprint Krishnan, J.FZJ* ; Mana, P. ; Helias, M.FZJ* ; Diesmann, M.FZJ* ; Di Napoli, E.FZJ*
Perfect spike detection via time reversal
BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Winkelmann, J. (Corresponding author)FZJ* ; Di Napoli, E.FZJ* ; Schleife, A.
Optimizing the ChASE eigensolver for Bethe-Salpeter computations
2017Joint Laboratory for Extreme-Scale Computing Workshop, JLESC, Urbana-ChampaignUrbana-Champaign, USA, 17 Jul 2017 - 19 Jul 20172017-07-172017-07-19 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Plenary/Keynote) Di Napoli, E. (Corresponding author)FZJ*
Linear algebra tasks in Materials Science: optimization and portability
2017Accelerated Data and Computing Workshop, ADAC, San JoseSan Jose, USA, 17 Jul 2017 - 18 Jul 20172017-07-172017-07-18 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Di Napoli, E. (Corresponding author)FZJ*
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

Book/Proceedings Di Napoli, E. (Editor)FZJ* ; Hermanns, M.-A. (Editor)FZJ* ; Iliev, H. (Editor)RWTH* ; Lintermann, A. (Editor)FZJ* ; Peyser, A. (Editor)FZJ*
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)FZJ* ; 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.FZJ* ; Di Napoli, E.FZJ* ; 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

Conference Presentation (After Call) Di Napoli, E.FZJ* ; Winkelmann, J. (Corresponding author)FZJ*
Towards Automated Load Balancing via Spectrum Slicing for FEAST-like solvers
2016Joint Laboratory for Extreme Scale Computing, JLESC, KobeKobe, Japan, 30 Nov 2016 - 2 Dec 20162016-11-302016-12-02 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Di Napoli, E. (Corresponding author)FZJ*
HPC generation of the Hamiltonian and Overlap matrices in DFT methods based on linearized and augmented plane waves
2016Joint Laboratory for Extreme Scale Computing, JLESC, KobeKobe, Japan, 30 Nov 2016 - 2 Dec 20162016-11-302016-12-02 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Di Napoli, E. (Corresponding author)FZJ*
Efficient parallel implementation of the ChASE library on distributed CPU-GPU architectures
2016Joint Laboratory for Extreme Scale Computing, JLESC, KobeKobe, Japan, 30 Nov 2016 - 2 Dec 20162016-11-302016-12-02 Files Fulltext by OpenAccess repository 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.FZJ*
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 OpenAccess repository Fulltext by arXiv.org BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Lichtenstein, J. (Corresponding author) ; Winkelmann, J.FZJ* ; de la Peña, D. S. ; Vidović, T. ; Di Napoli, E.FZJ*
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

Journal Article Yue, S.-Y. ; Zhang, X. ; Stackhouse, S. ; Qin, G. ; Di Napoli, E.FZJ* ; 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)FZJ* ; Polizzi, E.Extern* ; 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

Conference Presentation (After Call) Di Napoli, E. (Corresponding author)FZJ*
The ChASE library on distributed and heterogeneous platforms
2016Parallel Matrix Algorithms and Applications, PMAA 16, BordeauxBordeaux, France, 6 Jul 2016 - 8 Jul 20162016-07-062016-07-08 BibTeX | EndNote: XML, Text | RIS

Talk (non-conference) (Other) Di Napoli, E. (Corresponding author)FZJ* ; Schleife, A.
Application of the ChASE eigensolver to excitonic Hamiltonians
2016Joint Laboratory for Extreme Scale Computing, JLESC, LyonLyon, France, 27 Jun 2016 - 29 Jun 20162016-06-272016-06-29 BibTeX | EndNote: XML, Text | RIS

Poster (Other) Di Napoli, E. (Corresponding author)FZJ* ; Winkelmann, J.FZJ* ; Berljafa, M. ; Springer, P.
ChASE: Chebyshev Accelerated Subspace Eigensolver
2016SIAM Conference on Parallel Processing for Scientific Computing, PP16, ParisParis, France, 12 Apr 2016 - 15 Apr 20162016-04-122016-04-15 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Poster (Other) Krishnan, J. (Corresponding author)FZJ* ; Mana, P.FZJ* ; Helias, M.FZJ* ; Kunkel, S.FZJ* ; Di Napoli, E.FZJ* ; Diesmann, M.FZJ*
Detection of spiking events in continuous-time spiking neuron models
20153rd HBP Winter School, Manchester, UK, HBP, RWTH AachenManchester, RWTH Aachen, UK, 11 Jan 2016 - 15 Jan 20162016-01-112016-01-15 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Di Napoli, E. (Corresponding Author)FZJ* ; Wortmann, D.FZJ* ; Berljafa, M.
Enabling Large Scale LAPW DFT Calculations by a Scalable Iterative Eigensolver
2015SIAM Conference on Computational Science & Engineering, SIAM CSE 15, Salt Lake CitySalt Lake City, USA, 14 Mar 2015 - 18 Mar 20152015-03-142015-03-18 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Berljafa, M. ; Wortmann, D.FZJ* ; Di Napoli, E.FZJ*
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

Talk (non-conference) (Invited) Di Napoli, E. (Corresponding Author)FZJ*
A knowledge-based approach to high-performance computing in ab initio simulations.
2014AICES Advisory Board Meeting, RWTH AachenAachen, RWTH Aachen, Germany, 14 Jul 20142014-07-14 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Conference Presentation (After Call) Di Napoli, E. (Corresponding Author)FZJ* ; Berljafa
An optimized subspace iteration eigensolver applied to sequences of dense eigenproblems in ab initio simulations
20146th International Workshop on Parallel Matrix Algorithms and Applications, PMAA14, LuganoLugano, Switzerland, 1 Jul 2014 - 4 Jul 20142014-07-012014-07-04 BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Berljafa, M. ; Di Napoli, E. (Corresponding Author)FZJ*
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.FZJ*
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)FZJ*
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

Conference Presentation (After Call) Di Napoli, E. (Corresponding Author)FZJ* ; Berljafa, M.
An Optimized and Scalable Iterative Eigensolver for Sequences of Dense Eigenvalue Problems
201413th Copper Mountain Conference on Iterative Methods, Copper MountainCopper Mountain, United States, 6 Apr 2014 - 11 Apr 20142014-04-062014-04-11 BibTeX | EndNote: XML, Text | RIS

Journal Article Di Napoli, E. (Corresponding Author)FZJ* ; 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

Conference Presentation (After Call) Di Napoli, E. (Corresponding author)FZJ* ; Berljafa, M.
A Parallel and Scalable Iterative Solver for Sequences of Dense Eigenproblems Arising in FLAPW
201310th International Conference on Parallel Processing and Applied Mathematics, PPAM 2013, WarsawWarsaw, Poland, 8 Sep 2013 - 11 Sep 20132013-09-082013-09-11 BibTeX | EndNote: XML, Text | RIS

Talk (non-conference) (Invited) Di Napoli, E.FZJ*
Improving the performance of applied science numerical simulations: an application to Density Functional Theory.
2013Seminar at Columbia University, New YorkNew York, United States, 5 Mar 20132013-03-05 BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Di Napoli, E.FZJ* ; Berljafa, M.
Preconditioning Chebyshev subspace iteration applied to sequences of dense eigenproblems in ab initio simulations
2013Numerical Analysis and Scientific Computation with Applications, NASCA13, CalaisCalais, France, 24 Jun 2013 - 26 Jun 20132013-06-242013-06-26 BibTeX | EndNote: XML, Text | RIS

Journal Article Di Napoli, E. (Corresponding author)FZJ* ; 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.FZJ* ; 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

Journal Article/Contribution to a conference proceedings/Contribution to a book Petschow, M. ; Di Napoli, E.FZJ* ; Bientinesi, P.
An example of symmetry exploitation for energy-related eigencomputations
2012International Conference of Computational Methods in Sciences and Engineering 2009: [Proceedings] - , 2012. - ISBN - doi:10.1063/1.4772126
International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009, RhodesRhodes, Greece, AIP conference proceedings 1504, 1134 (2012) [10.1063/1.4772126]2012 Fulltext BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Other) Di Napoli, E. (Corresponding author)FZJ* ; Berljafa, M.
Parallel block Chebyshev subspace iteration algorithm optimized for sequences of correlated dense eigenproblems
20125th International Conference of the ERCIM Working Group, OviedoOviedo, Spain, 2 Dec 2012 - 2 Dec 20122012-12-022012-12-02 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Di Napoli, E.FZJ*
Block iterative solvers for sequences of correlated dense eigenvalue problems
20127th International Conference on Parallel Matrix Algorithms and Applications (PMAA 2012)
Seminar, London, UKLondon, UK, 28 Jun 20122012-06-28 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) (Invited) Di Napoli, E.FZJ*
Eigenproblems and Eigensolvers in Density Functional Theory
2012Seminar at Argonne Leadership Computing Facility
Seminar, Argonne, USAArgonne, USA, 5 Apr 20122012-04-05 BibTeX | EndNote: XML, Text | RIS

Conference Presentation Di Napoli, E.FZJ*
Block Iterative Solvers and Sequences of Eigenproblems arising in Electronic Structure Calculations
2012The 12th Copper Mountain Conference on Iterative Methods
Seminar, Copper Mountain, Colorado, USACopper Mountain, Colorado, USA, 25 Mar 20122012-03-25 BibTeX | EndNote: XML, Text | RIS

Journal Article Di Napoli, E.FZJ* ; Blügel, S.FZJ* ; Bientinesi, P.
Correlations in sequences of generalized eigenproblems arising in Density Functional Theory
Computer physics communications 183, 1674 - 1682 (2012) [10.1016/j.cpc.2012.03.006]2012 BibTeX | EndNote: XML, Text | RIS

Poster Di Napoli, E.FZJ*
JARA-HPC SimLab Ab Initio
2012NIC Symposium 2012
Seminar, JülichJülich, 7 Feb 20122012-02-07 BibTeX | EndNote: XML, Text | RIS

Journal Article Aliaga, J. I. ; Bientinesi, P. ; Davidovic, D. ; Di Napoli, E.FZJ* ; Igual, F. D. ; Quintana-Orti, E. S.
Solving dense generalized eigenproblems on multi-threaded architectures
Applied mathematics and computation 218, 11279 - 11289 (2012) [10.1016/j.amc.2012.05.020]2012 Files BibTeX | EndNote: XML, Text | RIS

Conference Presentation (Invited) Di Napoli, E. (Corresponding Author)FZJ*
Estimating the number of eigenvalues in a interval using the eigenproblem resolvent
201125th Umbrella Symposium, AachenAachen, Germany, 13 Dec 2011 - 15 Dec 20112011-12-132011-12-15 BibTeX | EndNote: XML, Text | RIS

Talk (non conference) Di Napoli, E.FZJ*
Quantum Theory of Materials: an Introduction to Density Functional Theory and its Computational Challenges
2011EU Regional School
Seminar, AachenAachen, 10 Nov 20112011-11-10 BibTeX | EndNote: XML, Text | RIS

Conference Presentation di Napoli, E.FZJ* ; Bientinesi, P.
Sequences of generalized eigenproblems in DFT
201110th IMACS International Symposium on Iterative Methods in Scientific Computing
Seminar, Marrakech, MoroccoMarrakech, Morocco, 18 May 20112011-05-18 BibTeX | EndNote: XML, Text | RIS

Last Modified: 14.11.2022