---
_id: '62034'
abstract:
- lang: eng
text: 'Effective single-particle theories, such as Hartree–Fock, density functional
theory, and tight-binding, are limited by the computational cost of the self-consistent
field (SCF) procedure, which typically scales cubically with the system size.
This makes large-scale applications impractical without specialized algorithms
and hardware. Here, we present the submatrix and graphical processing unit (GPU)-accelerated
software implementation of the PTB tight-binding potential, realized in the open-source
ptb codebase [M. Mueller, A. Katbashev, and S. Ehlert (2025). “grimme-lab/ptb:
v3.8.1,” Zenodo. https://zenodo.org/records/17015872]. We first benchmark a traditional
diagonalization-based SCF solver against density-matrix-based purification approaches,
systematically varying both system size and computer hardware. Our findings show
that the usage of GPUs permits shifting the boundaries to much larger systems
than previously thought feasible, achieving an overall 10–15-fold performance
speedup. Second, we introduce the implementation of a decomposition-type submatrix
method, specifically designed for efficient operation on mid- to large-sized systems,
to address the computational overhead associated with full-system diagonalization.
We demonstrate that, from a certain dimension (≈104 basis functions) on, our submatrix
method reduces the overall computational cost while maintaining acceptable numerical
accuracy. Our study demonstrates the significance of the interplay between modern
hardware, algorithmic considerations, and novel tight-binding methods, paving
the way for further development in this direction.'
article_number: '132501'
author:
- first_name: Abylay
full_name: Katbashev, Abylay
last_name: Katbashev
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-5397
- first_name: Michael
full_name: Laß, Michael
id: '24135'
last_name: Laß
orcid: 0000-0002-5708-7632
- first_name: Marcel
full_name: Müller, Marcel
last_name: Müller
- first_name: Stefan
full_name: Grimme, Stefan
last_name: Grimme
- first_name: Andreas
full_name: Hansen, Andreas
last_name: Hansen
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Katbashev A, Schade R, Laß M, et al. Submatrix and GPU-accelerated implementation
of density matrix tight-binding. The Journal of Chemical Physics. 2025;163(13).
doi:10.1063/5.0271379
apa: Katbashev, A., Schade, R., Laß, M., Müller, M., Grimme, S., Hansen, A., &
Kühne, T. (2025). Submatrix and GPU-accelerated implementation of density matrix
tight-binding. The Journal of Chemical Physics, 163(13), Article
132501. https://doi.org/10.1063/5.0271379
bibtex: '@article{Katbashev_Schade_Laß_Müller_Grimme_Hansen_Kühne_2025, title={Submatrix
and GPU-accelerated implementation of density matrix tight-binding}, volume={163},
DOI={10.1063/5.0271379}, number={13132501},
journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Katbashev,
Abylay and Schade, Robert and Laß, Michael and Müller, Marcel and Grimme, Stefan
and Hansen, Andreas and Kühne, Thomas}, year={2025} }'
chicago: Katbashev, Abylay, Robert Schade, Michael Laß, Marcel Müller, Stefan Grimme,
Andreas Hansen, and Thomas Kühne. “Submatrix and GPU-Accelerated Implementation
of Density Matrix Tight-Binding.” The Journal of Chemical Physics 163,
no. 13 (2025). https://doi.org/10.1063/5.0271379.
ieee: 'A. Katbashev et al., “Submatrix and GPU-accelerated implementation
of density matrix tight-binding,” The Journal of Chemical Physics, vol.
163, no. 13, Art. no. 132501, 2025, doi: 10.1063/5.0271379.'
mla: Katbashev, Abylay, et al. “Submatrix and GPU-Accelerated Implementation of
Density Matrix Tight-Binding.” The Journal of Chemical Physics, vol. 163,
no. 13, 132501, AIP Publishing, 2025, doi:10.1063/5.0271379.
short: A. Katbashev, R. Schade, M. Laß, M. Müller, S. Grimme, A. Hansen, T. Kühne,
The Journal of Chemical Physics 163 (2025).
date_created: 2025-11-01T00:41:50Z
date_updated: 2025-11-01T00:43:19Z
department:
- _id: '27'
doi: 10.1063/5.0271379
intvolume: ' 163'
issue: '13'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Submatrix and GPU-accelerated implementation of density matrix tight-binding
type: journal_article
user_id: '75963'
volume: 163
year: '2025'
...
---
_id: '53474'
abstract:
- lang: eng
text: We present a novel approach to characterize and quantify microheterogeneity
and microphase separation in computer simulations of complex liquid mixtures.
Our post-processing method is based on local density fluctuations of the different
constituents in sampling spheres of varying size. It can be easily applied to
both molecular dynamics (MD) and Monte Carlo (MC) simulations, including periodic
boundary conditions. Multidimensional correlation of the density distributions
yields a clear picture of the domain formation due to the subtle balance of different
interactions. We apply our approach to the example of force field molecular dynamics
simulations of imidazolium-based ionic liquids with different side chain lengths
at different temperatures, namely 1-ethyl-3-methylimidazolium chloride, 1-hexyl-3-methylimidazolium
chloride, and 1-decyl-3-methylimidazolium chloride, which are known to form distinct
liquid domains. We put the results into the context of existing microheterogeneity
analyses and demonstrate the advantages and sensitivity of our novel method. Furthermore,
we show how to estimate the configuration entropy from our analysis, and we investigate
voids in the system. The analysis has been implemented into our program package
TRAVIS and is thus available as free software.
article_number: '322'
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
citation:
ama: Lass M, Kenter T, Plessl C, Brehm M. Characterizing Microheterogeneity in Liquid
Mixtures via Local Density Fluctuations. Entropy. 2024;26(4). doi:10.3390/e26040322
apa: Lass, M., Kenter, T., Plessl, C., & Brehm, M. (2024). Characterizing Microheterogeneity
in Liquid Mixtures via Local Density Fluctuations. Entropy, 26(4),
Article 322. https://doi.org/10.3390/e26040322
bibtex: '@article{Lass_Kenter_Plessl_Brehm_2024, title={Characterizing Microheterogeneity
in Liquid Mixtures via Local Density Fluctuations}, volume={26}, DOI={10.3390/e26040322},
number={4322}, journal={Entropy}, publisher={MDPI AG}, author={Lass, Michael and
Kenter, Tobias and Plessl, Christian and Brehm, Martin}, year={2024} }'
chicago: Lass, Michael, Tobias Kenter, Christian Plessl, and Martin Brehm. “Characterizing
Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.” Entropy
26, no. 4 (2024). https://doi.org/10.3390/e26040322.
ieee: 'M. Lass, T. Kenter, C. Plessl, and M. Brehm, “Characterizing Microheterogeneity
in Liquid Mixtures via Local Density Fluctuations,” Entropy, vol. 26, no.
4, Art. no. 322, 2024, doi: 10.3390/e26040322.'
mla: Lass, Michael, et al. “Characterizing Microheterogeneity in Liquid Mixtures
via Local Density Fluctuations.” Entropy, vol. 26, no. 4, 322, MDPI AG,
2024, doi:10.3390/e26040322.
short: M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024).
date_created: 2024-04-12T18:31:39Z
date_updated: 2024-04-12T18:34:32Z
department:
- _id: '27'
- _id: '518'
- _id: '803'
doi: 10.3390/e26040322
intvolume: ' 26'
issue: '4'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Entropy
publication_identifier:
issn:
- 1099-4300
publication_status: published
publisher: MDPI AG
status: public
title: Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations
type: journal_article
user_id: '24135'
volume: 26
year: '2024'
...
---
_id: '53663'
abstract:
- lang: eng
text: 'Noctua 2 is a supercomputer operated at the Paderborn Center for Parallel
Computing (PC2) at Paderborn University in Germany. Noctua 2 was inaugurated in
2022 and is an Atos BullSequana XH2000 system. It consists mainly of three node
types: 1) CPU Compute nodes with AMD EPYC processors in different main memory
configurations, 2) GPU nodes with NVIDIA A100 GPUs, and 3) FPGA nodes with Xilinx
Alveo U280 and Intel Stratix 10 FPGA cards. While CPUs and GPUs are known off-the-shelf
components in HPC systems, the operation of a large number of FPGA cards from
different vendors and a dedicated FPGA-to-FPGA network are unique characteristics
of Noctua 2. This paper describes in detail the overall setup of Noctua 2 and
gives insights into the operation of the cluster from a hardware, software and
facility perspective.'
article_type: original
author:
- first_name: Carsten
full_name: Bauer, Carsten
id: '90082'
last_name: Bauer
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Lukas
full_name: Mazur, Lukas
id: '90492'
last_name: Mazur
orcid: ' 0000-0001-6304-7082'
- first_name: Marius
full_name: Meyer, Marius
id: '40778'
last_name: Meyer
- first_name: Holger
full_name: Nitsche, Holger
id: '15272'
last_name: Nitsche
- first_name: Heinrich
full_name: Riebler, Heinrich
id: '8961'
last_name: Riebler
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-5397
- first_name: Michael
full_name: Schwarz, Michael
id: '5312'
last_name: Schwarz
- first_name: Nils
full_name: Winnwa, Nils
id: '61189'
last_name: Winnwa
- first_name: Alex
full_name: Wiens, Alex
id: '23522'
last_name: Wiens
orcid: 0000-0003-1764-9773
- first_name: Xin
full_name: Wu, Xin
id: '77439'
last_name: Wu
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Jens
full_name: Simon, Jens
id: '15273'
last_name: Simon
citation:
ama: Bauer C, Kenter T, Lass M, et al. Noctua 2 Supercomputer. Journal of large-scale
research facilities. 2024;9. doi:10.17815/jlsrf-8-187
apa: Bauer, C., Kenter, T., Lass, M., Mazur, L., Meyer, M., Nitsche, H., Riebler,
H., Schade, R., Schwarz, M., Winnwa, N., Wiens, A., Wu, X., Plessl, C., &
Simon, J. (2024). Noctua 2 Supercomputer. Journal of Large-Scale Research Facilities,
9. https://doi.org/10.17815/jlsrf-8-187
bibtex: '@article{Bauer_Kenter_Lass_Mazur_Meyer_Nitsche_Riebler_Schade_Schwarz_Winnwa_et
al._2024, title={Noctua 2 Supercomputer}, volume={9}, DOI={10.17815/jlsrf-8-187 }, journal={Journal of large-scale research facilities},
author={Bauer, Carsten and Kenter, Tobias and Lass, Michael and Mazur, Lukas and
Meyer, Marius and Nitsche, Holger and Riebler, Heinrich and Schade, Robert and
Schwarz, Michael and Winnwa, Nils and et al.}, year={2024} }'
chicago: Bauer, Carsten, Tobias Kenter, Michael Lass, Lukas Mazur, Marius Meyer,
Holger Nitsche, Heinrich Riebler, et al. “Noctua 2 Supercomputer.” Journal
of Large-Scale Research Facilities 9 (2024). https://doi.org/10.17815/jlsrf-8-187 .
ieee: 'C. Bauer et al., “Noctua 2 Supercomputer,” Journal of large-scale
research facilities, vol. 9, 2024, doi: 10.17815/jlsrf-8-187 .'
mla: Bauer, Carsten, et al. “Noctua 2 Supercomputer.” Journal of Large-Scale
Research Facilities, vol. 9, 2024, doi:10.17815/jlsrf-8-187 .
short: C. Bauer, T. Kenter, M. Lass, L. Mazur, M. Meyer, H. Nitsche, H. Riebler,
R. Schade, M. Schwarz, N. Winnwa, A. Wiens, X. Wu, C. Plessl, J. Simon, Journal
of Large-Scale Research Facilities 9 (2024).
date_created: 2024-04-26T07:39:41Z
date_updated: 2024-04-26T08:44:30Z
ddc:
- '004'
department:
- _id: '27'
- _id: '518'
doi: '10.17815/jlsrf-8-187 '
file:
- access_level: open_access
content_type: application/pdf
creator: deffel
date_created: 2024-04-26T07:30:20Z
date_updated: 2024-04-26T08:35:17Z
file_id: '53664'
file_name: Noctua2_Supercomputer.pdf
file_size: 3825480
relation: main_file
file_date_updated: 2024-04-26T08:35:17Z
has_accepted_license: '1'
intvolume: ' 9'
keyword:
- Noctua 2
- Supercomputer
- FPGA
- PC2
- Paderborn Center for Parallel Computing
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Journal of large-scale research facilities
publication_status: published
status: public
title: Noctua 2 Supercomputer
type: journal_article
user_id: '8961'
volume: 9
year: '2024'
...
---
_id: '56604'
abstract:
- lang: eng
text: This manuscript makes the claim of having computed the 9th Dedekind number,
D(9). This was done by accelerating the core operation of the process with an
efficient FPGA design that outperforms an optimized 64-core CPU reference by 95x.
The FPGA execution was parallelized on the Noctua 2 supercomputer at Paderborn
University. The resulting value for D(9) is 286386577668298411128469151667598498812366.
This value can be verified in two steps. We have made the data file containing
the 490 M results available, each of which can be verified separately on CPU,
and the whole file sums to our proposed value. The paper explains the mathematical
approach in the first part, before putting the focus on a deep dive into the FPGA
accelerator implementation followed by a performance analysis. The FPGA implementation
was done in Register-Transfer Level using a dual-clock architecture and shows
how we achieved an impressive FMax of 450 MHz on the targeted Stratix 10 GX 2,800
FPGAs. The total compute time used was 47,000 FPGA hours.
author:
- first_name: Lennart
full_name: Van Hirtum, Lennart
id: '100210'
last_name: Van Hirtum
- first_name: Patrick
full_name: De Causmaecker, Patrick
last_name: De Causmaecker
- first_name: Jens
full_name: Goemaere, Jens
last_name: Goemaere
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Heinrich
full_name: Riebler, Heinrich
id: '8961'
last_name: Riebler
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: Van Hirtum L, De Causmaecker P, Goemaere J, et al. A Computation of the Ninth
Dedekind Number Using FPGA Supercomputing. ACM Transactions on Reconfigurable
Technology and Systems. 2024;17(3):1-28. doi:10.1145/3674147
apa: Van Hirtum, L., De Causmaecker, P., Goemaere, J., Kenter, T., Riebler, H.,
Lass, M., & Plessl, C. (2024). A Computation of the Ninth Dedekind Number
Using FPGA Supercomputing. ACM Transactions on Reconfigurable Technology and
Systems, 17(3), 1–28. https://doi.org/10.1145/3674147
bibtex: '@article{Van Hirtum_De Causmaecker_Goemaere_Kenter_Riebler_Lass_Plessl_2024,
title={A Computation of the Ninth Dedekind Number Using FPGA Supercomputing},
volume={17}, DOI={10.1145/3674147},
number={3}, journal={ACM Transactions on Reconfigurable Technology and Systems},
publisher={Association for Computing Machinery (ACM)}, author={Van Hirtum, Lennart
and De Causmaecker, Patrick and Goemaere, Jens and Kenter, Tobias and Riebler,
Heinrich and Lass, Michael and Plessl, Christian}, year={2024}, pages={1–28} }'
chicago: 'Van Hirtum, Lennart, Patrick De Causmaecker, Jens Goemaere, Tobias Kenter,
Heinrich Riebler, Michael Lass, and Christian Plessl. “A Computation of the Ninth
Dedekind Number Using FPGA Supercomputing.” ACM Transactions on Reconfigurable
Technology and Systems 17, no. 3 (2024): 1–28. https://doi.org/10.1145/3674147.'
ieee: 'L. Van Hirtum et al., “A Computation of the Ninth Dedekind Number
Using FPGA Supercomputing,” ACM Transactions on Reconfigurable Technology and
Systems, vol. 17, no. 3, pp. 1–28, 2024, doi: 10.1145/3674147.'
mla: Van Hirtum, Lennart, et al. “A Computation of the Ninth Dedekind Number Using
FPGA Supercomputing.” ACM Transactions on Reconfigurable Technology and Systems,
vol. 17, no. 3, Association for Computing Machinery (ACM), 2024, pp. 1–28, doi:10.1145/3674147.
short: L. Van Hirtum, P. De Causmaecker, J. Goemaere, T. Kenter, H. Riebler, M.
Lass, C. Plessl, ACM Transactions on Reconfigurable Technology and Systems 17
(2024) 1–28.
date_created: 2024-10-14T07:38:29Z
date_updated: 2025-11-04T09:53:26Z
department:
- _id: '27'
- _id: '518'
doi: 10.1145/3674147
intvolume: ' 17'
issue: '3'
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
page: 1-28
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: ACM Transactions on Reconfigurable Technology and Systems
publication_identifier:
issn:
- 1936-7406
- 1936-7414
publication_status: published
publisher: Association for Computing Machinery (ACM)
quality_controlled: '1'
status: public
title: A Computation of the Ninth Dedekind Number Using FPGA Supercomputing
type: journal_article
user_id: '3145'
volume: 17
year: '2024'
...
---
_id: '53202'
abstract:
- lang: eng
text: At large scales, quantum systems may become advantageous over their classical
counterparts at performing certain tasks. Developing tools to analyze these systems
at the relevant scales, in a manner consistent with quantum mechanics, is therefore
critical to benchmarking performance and characterizing their operation. While
classical computational approaches cannot perform like-for-like computations of
quantum systems beyond a certain scale, classical high-performance computing (HPC)
may nevertheless be useful for precisely these characterization and certification
tasks. By developing open-source customized algorithms using high-performance
computing, we perform quantum tomography on a megascale quantum photonic detector
covering a Hilbert space of 106. This requires finding 108 elements of the matrix
corresponding to the positive operator valued measure (POVM), the quantum description
of the detector, and is achieved in minutes of computation time. Moreover, by
exploiting the structure of the problem, we achieve highly efficient parallel
scaling, paving the way for quantum objects up to a system size of 1012 elements
to be reconstructed using this method. In general, this shows that a consistent
quantum mechanical description of quantum phenomena is applicable at everyday
scales. More concretely, this enables the reconstruction of large-scale quantum
sources, processes and detectors used in computation and sampling tasks, which
may be necessary to prove their nonclassical character or quantum computational
advantage.
author:
- first_name: Timon
full_name: Schapeler, Timon
id: '55629'
last_name: Schapeler
orcid: 0000-0001-7652-1716
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-5397
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Tim
full_name: Bartley, Tim
id: '49683'
last_name: Bartley
citation:
ama: Schapeler T, Schade R, Lass M, Plessl C, Bartley T. Scalable quantum detector
tomography by high-performance computing. Quantum Science and Technology.
2024;10(1). doi:10.1088/2058-9565/ad8511
apa: Schapeler, T., Schade, R., Lass, M., Plessl, C., & Bartley, T. (2024).
Scalable quantum detector tomography by high-performance computing. Quantum
Science and Technology, 10(1). https://doi.org/10.1088/2058-9565/ad8511
bibtex: '@article{Schapeler_Schade_Lass_Plessl_Bartley_2024, title={Scalable quantum
detector tomography by high-performance computing}, volume={10}, DOI={10.1088/2058-9565/ad8511},
number={1}, journal={Quantum Science and Technology}, publisher={IOP Publishing},
author={Schapeler, Timon and Schade, Robert and Lass, Michael and Plessl, Christian
and Bartley, Tim}, year={2024} }'
chicago: Schapeler, Timon, Robert Schade, Michael Lass, Christian Plessl, and Tim
Bartley. “Scalable Quantum Detector Tomography by High-Performance Computing.”
Quantum Science and Technology 10, no. 1 (2024). https://doi.org/10.1088/2058-9565/ad8511.
ieee: 'T. Schapeler, R. Schade, M. Lass, C. Plessl, and T. Bartley, “Scalable quantum
detector tomography by high-performance computing,” Quantum Science and Technology,
vol. 10, no. 1, 2024, doi: 10.1088/2058-9565/ad8511.'
mla: Schapeler, Timon, et al. “Scalable Quantum Detector Tomography by High-Performance
Computing.” Quantum Science and Technology, vol. 10, no. 1, IOP Publishing,
2024, doi:10.1088/2058-9565/ad8511.
short: T. Schapeler, R. Schade, M. Lass, C. Plessl, T. Bartley, Quantum Science
and Technology 10 (2024).
date_created: 2024-04-04T08:43:18Z
date_updated: 2025-12-16T11:32:12Z
department:
- _id: '27'
- _id: '623'
- _id: '15'
doi: 10.1088/2058-9565/ad8511
external_id:
arxiv:
- '2404.02844'
intvolume: ' 10'
issue: '1'
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '239'
name: 'ERC-Grant: QuESADILLA: Quantum Engineering Superconducting Array Detectors
in Low-Light Applications'
- _id: '191'
name: 'PhoQuant: Photonische Quantencomputer - Quantencomputing Testplattform'
publication: Quantum Science and Technology
publisher: IOP Publishing
status: public
title: Scalable quantum detector tomography by high-performance computing
type: journal_article
user_id: '55629'
volume: 10
year: '2024'
...
---
_id: '43439'
abstract:
- lang: eng
text: "This preprint makes the claim of having computed the $9^{th}$ Dedekind\r\nNumber.
This was done by building an efficient FPGA Accelerator for the core\r\noperation
of the process, and parallelizing it on the Noctua 2 Supercluster at\r\nPaderborn
University. The resulting value is\r\n286386577668298411128469151667598498812366.
This value can be verified in two\r\nsteps. We have made the data file containing
the 490M results available, each\r\nof which can be verified separately on CPU,
and the whole file sums to our\r\nproposed value."
author:
- first_name: Lennart
full_name: Van Hirtum, Lennart
last_name: Van Hirtum
- first_name: Patrick
full_name: De Causmaecker, Patrick
last_name: De Causmaecker
- first_name: Jens
full_name: Goemaere, Jens
last_name: Goemaere
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Heinrich
full_name: Riebler, Heinrich
id: '8961'
last_name: Riebler
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: Van Hirtum L, De Causmaecker P, Goemaere J, et al. A computation of D(9) using
FPGA Supercomputing. arXiv:230403039. Published online 2023.
apa: Van Hirtum, L., De Causmaecker, P., Goemaere, J., Kenter, T., Riebler, H.,
Lass, M., & Plessl, C. (2023). A computation of D(9) using FPGA Supercomputing.
In arXiv:2304.03039.
bibtex: '@article{Van Hirtum_De Causmaecker_Goemaere_Kenter_Riebler_Lass_Plessl_2023,
title={A computation of D(9) using FPGA Supercomputing}, journal={arXiv:2304.03039},
author={Van Hirtum, Lennart and De Causmaecker, Patrick and Goemaere, Jens and
Kenter, Tobias and Riebler, Heinrich and Lass, Michael and Plessl, Christian},
year={2023} }'
chicago: Van Hirtum, Lennart, Patrick De Causmaecker, Jens Goemaere, Tobias Kenter,
Heinrich Riebler, Michael Lass, and Christian Plessl. “A Computation of D(9) Using
FPGA Supercomputing.” ArXiv:2304.03039, 2023.
ieee: L. Van Hirtum et al., “A computation of D(9) using FPGA Supercomputing,”
arXiv:2304.03039. 2023.
mla: Van Hirtum, Lennart, et al. “A Computation of D(9) Using FPGA Supercomputing.”
ArXiv:2304.03039, 2023.
short: L. Van Hirtum, P. De Causmaecker, J. Goemaere, T. Kenter, H. Riebler, M.
Lass, C. Plessl, ArXiv:2304.03039 (2023).
date_created: 2023-04-08T11:05:29Z
date_updated: 2024-01-22T09:56:42Z
department:
- _id: '27'
- _id: '518'
external_id:
arxiv:
- '2304.03039'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2304.03039
status: public
title: A computation of D(9) using FPGA Supercomputing
type: preprint
user_id: '3145'
year: '2023'
...
---
_id: '45361'
abstract:
- lang: eng
text: The non-orthogonal local submatrix method applied to electronic structure–based
molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32-mixed
floating-point arithmetic when using 4400 NVIDIA A100 GPUs of the Perlmutter system.
This is enabled by a modification of the original method that pushes the sustained
fraction of the peak performance to about 80%. Example calculations are performed
for SARS-CoV-2 spike proteins with up to 83 million atoms.
article_number: '109434202311776'
article_type: original
author:
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: Schade R, Kenter T, Elgabarty H, Lass M, Kühne T, Plessl C. Breaking the exascale
barrier for the electronic structure problem in ab-initio molecular dynamics.
The International Journal of High Performance Computing Applications. Published
online 2023. doi:10.1177/10943420231177631
apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Kühne, T., & Plessl, C.
(2023). Breaking the exascale barrier for the electronic structure problem in
ab-initio molecular dynamics. The International Journal of High Performance
Computing Applications, Article 109434202311776. https://doi.org/10.1177/10943420231177631
bibtex: '@article{Schade_Kenter_Elgabarty_Lass_Kühne_Plessl_2023, title={Breaking
the exascale barrier for the electronic structure problem in ab-initio molecular
dynamics}, DOI={10.1177/10943420231177631},
number={109434202311776}, journal={The International Journal of High Performance
Computing Applications}, publisher={SAGE Publications}, author={Schade, Robert
and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and
Plessl, Christian}, year={2023} }'
chicago: Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas Kühne,
and Christian Plessl. “Breaking the Exascale Barrier for the Electronic Structure
Problem in Ab-Initio Molecular Dynamics.” The International Journal of High
Performance Computing Applications, 2023. https://doi.org/10.1177/10943420231177631.
ieee: 'R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, and C. Plessl, “Breaking
the exascale barrier for the electronic structure problem in ab-initio molecular
dynamics,” The International Journal of High Performance Computing Applications,
Art. no. 109434202311776, 2023, doi: 10.1177/10943420231177631.'
mla: Schade, Robert, et al. “Breaking the Exascale Barrier for the Electronic Structure
Problem in Ab-Initio Molecular Dynamics.” The International Journal of High
Performance Computing Applications, 109434202311776, SAGE Publications, 2023,
doi:10.1177/10943420231177631.
short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International
Journal of High Performance Computing Applications (2023).
date_created: 2023-05-30T09:19:09Z
date_updated: 2023-08-02T15:04:53Z
department:
- _id: '27'
- _id: '518'
doi: 10.1177/10943420231177631
keyword:
- Hardware and Architecture
- Theoretical Computer Science
- Software
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://journals.sagepub.com/doi/10.1177/10943420231177631
oa: '1'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The International Journal of High Performance Computing Applications
publication_identifier:
issn:
- 1094-3420
- 1741-2846
publication_status: published
publisher: SAGE Publications
quality_controlled: '1'
status: public
title: Breaking the exascale barrier for the electronic structure problem in ab-initio
molecular dynamics
type: journal_article
user_id: '75963'
year: '2023'
...
---
_id: '32414'
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
citation:
ama: Lass M. Bringing Massive Parallelism and Hardware Acceleration to Linear
Scaling Density Functional Theory Through Targeted Approximations. Universität
Paderborn; 2022. doi:10.17619/UNIPB/1-1281
apa: Lass, M. (2022). Bringing Massive Parallelism and Hardware Acceleration
to Linear Scaling Density Functional Theory Through Targeted Approximations.
Universität Paderborn. https://doi.org/10.17619/UNIPB/1-1281
bibtex: '@book{Lass_2022, place={Paderborn}, title={Bringing Massive Parallelism
and Hardware Acceleration to Linear Scaling Density Functional Theory Through
Targeted Approximations}, DOI={10.17619/UNIPB/1-1281},
publisher={Universität Paderborn}, author={Lass, Michael}, year={2022} }'
chicago: 'Lass, Michael. Bringing Massive Parallelism and Hardware Acceleration
to Linear Scaling Density Functional Theory Through Targeted Approximations.
Paderborn: Universität Paderborn, 2022. https://doi.org/10.17619/UNIPB/1-1281.'
ieee: 'M. Lass, Bringing Massive Parallelism and Hardware Acceleration to Linear
Scaling Density Functional Theory Through Targeted Approximations. Paderborn:
Universität Paderborn, 2022.'
mla: Lass, Michael. Bringing Massive Parallelism and Hardware Acceleration to
Linear Scaling Density Functional Theory Through Targeted Approximations.
Universität Paderborn, 2022, doi:10.17619/UNIPB/1-1281.
short: M. Lass, Bringing Massive Parallelism and Hardware Acceleration to Linear
Scaling Density Functional Theory Through Targeted Approximations, Universität
Paderborn, Paderborn, 2022.
date_created: 2022-07-25T18:13:51Z
date_updated: 2022-07-25T18:14:23Z
department:
- _id: '27'
- _id: '518'
doi: 10.17619/UNIPB/1-1281
language:
- iso: eng
place: Paderborn
publisher: Universität Paderborn
status: public
supervisor:
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
title: Bringing Massive Parallelism and Hardware Acceleration to Linear Scaling Density
Functional Theory Through Targeted Approximations
type: dissertation
user_id: '24135'
year: '2022'
...
---
_id: '33684'
article_number: '102920'
author:
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Alfio
full_name: Lazzaro, Alfio
last_name: Lazzaro
- first_name: Hans
full_name: Pabst, Hans
last_name: Pabst
- first_name: Stephan
full_name: Mohr, Stephan
last_name: Mohr
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: Schade R, Kenter T, Elgabarty H, et al. Towards electronic structure-based
ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel
Computing. 2022;111. doi:10.1016/j.parco.2022.102920
apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst,
H., Mohr, S., Hutter, J., Kühne, T., & Plessl, C. (2022). Towards electronic
structure-based ab-initio molecular dynamics simulations with hundreds of millions
of atoms. Parallel Computing, 111, Article 102920. https://doi.org/10.1016/j.parco.2022.102920
bibtex: '@article{Schade_Kenter_Elgabarty_Lass_Schütt_Lazzaro_Pabst_Mohr_Hutter_Kühne_et
al._2022, title={Towards electronic structure-based ab-initio molecular dynamics
simulations with hundreds of millions of atoms}, volume={111}, DOI={10.1016/j.parco.2022.102920},
number={102920}, journal={Parallel Computing}, publisher={Elsevier BV}, author={Schade,
Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt,
Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and
Kühne, Thomas and et al.}, year={2022} }'
chicago: Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt,
Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio
Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel
Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920.
ieee: 'R. Schade et al., “Towards electronic structure-based ab-initio molecular
dynamics simulations with hundreds of millions of atoms,” Parallel Computing,
vol. 111, Art. no. 102920, 2022, doi: 10.1016/j.parco.2022.102920.'
mla: Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular
Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing,
vol. 111, 102920, Elsevier BV, 2022, doi:10.1016/j.parco.2022.102920.
short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst,
S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).
date_created: 2022-10-11T08:17:02Z
date_updated: 2023-08-02T15:03:55Z
department:
- _id: '613'
- _id: '27'
- _id: '518'
doi: 10.1016/j.parco.2022.102920
intvolume: ' 111'
keyword:
- Artificial Intelligence
- Computer Graphics and Computer-Aided Design
- Computer Networks and Communications
- Hardware and Architecture
- Theoretical Computer Science
- Software
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://www.sciencedirect.com/science/article/pii/S0167819122000242
oa: '1'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Parallel Computing
publication_identifier:
issn:
- 0167-8191
publication_status: published
publisher: Elsevier BV
quality_controlled: '1'
status: public
title: Towards electronic structure-based ab-initio molecular dynamics simulations
with hundreds of millions of atoms
type: journal_article
user_id: '75963'
volume: 111
year: '2022'
...
---
_id: '16277'
abstract:
- lang: eng
text: CP2K is an open source electronic structure and molecular dynamics software
package to perform atomistic simulations of solid-state, liquid, molecular, and
biological systems. It is especially aimed at massively parallel and linear-scaling
electronic structure methods and state-of-theart ab initio molecular dynamics
simulations. Excellent performance for electronic structure calculations is achieved
using novel algorithms implemented for modern high-performance computing systems.
This review revisits the main capabilities of CP2K to perform efficient and accurate
electronic structure simulations. The emphasis is put on density functional theory
and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach
and its augmented all-electron extension.
article_number: '194103'
author:
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Marcella
full_name: Iannuzzi, Marcella
last_name: Iannuzzi
- first_name: Mauro Del
full_name: Ben, Mauro Del
last_name: Ben
- first_name: Vladimir V.
full_name: Rybkin, Vladimir V.
last_name: Rybkin
- first_name: Patrick
full_name: Seewald, Patrick
last_name: Seewald
- first_name: Frederick
full_name: Stein, Frederick
last_name: Stein
- first_name: Teodoro
full_name: Laino, Teodoro
last_name: Laino
- first_name: Rustam Z.
full_name: Khaliullin, Rustam Z.
last_name: Khaliullin
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Florian
full_name: Schiffmann, Florian
last_name: Schiffmann
- first_name: Dorothea
full_name: Golze, Dorothea
last_name: Golze
- first_name: Jan
full_name: Wilhelm, Jan
last_name: Wilhelm
- first_name: Sergey
full_name: Chulkov, Sergey
last_name: Chulkov
- first_name: Mohammad Hossein Bani-Hashemian
full_name: Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian
last_name: Mohammad Hossein Bani-Hashemian
- first_name: Valéry
full_name: Weber, Valéry
last_name: Weber
- first_name: Urban
full_name: Borstnik, Urban
last_name: Borstnik
- first_name: Mathieu
full_name: Taillefumier, Mathieu
last_name: Taillefumier
- first_name: Alice Shoshana
full_name: Jakobovits, Alice Shoshana
last_name: Jakobovits
- first_name: Alfio
full_name: Lazzaro, Alfio
last_name: Lazzaro
- first_name: Hans
full_name: Pabst, Hans
last_name: Pabst
- first_name: Tiziano
full_name: Müller, Tiziano
last_name: Müller
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Manuel
full_name: Guidon, Manuel
last_name: Guidon
- first_name: Samuel
full_name: Andermatt, Samuel
last_name: Andermatt
- first_name: Nico
full_name: Holmberg, Nico
last_name: Holmberg
- first_name: Gregory K.
full_name: Schenter, Gregory K.
last_name: Schenter
- first_name: Anna
full_name: Hehn, Anna
last_name: Hehn
- first_name: Augustin
full_name: Bussy, Augustin
last_name: Bussy
- first_name: Fabian
full_name: Belleflamme, Fabian
last_name: Belleflamme
- first_name: Gloria
full_name: Tabacchi, Gloria
last_name: Tabacchi
- first_name: Andreas
full_name: Glöß, Andreas
last_name: Glöß
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Iain
full_name: Bethune, Iain
last_name: Bethune
- first_name: Christopher J.
full_name: Mundy, Christopher J.
last_name: Mundy
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Matt
full_name: Watkins, Matt
last_name: Watkins
- first_name: Joost
full_name: VandeVondele, Joost
last_name: VandeVondele
- first_name: Matthias
full_name: Krack, Matthias
last_name: Krack
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
citation:
ama: 'Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular
dynamics software package - Quickstep: Efficient and accurate electronic structure
calculations. The Journal of Chemical Physics. 2020;152(19). doi:10.1063/5.0007045'
apa: 'Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F.,
Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm,
J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik,
U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K:
An electronic structure and molecular dynamics software package - Quickstep: Efficient
and accurate electronic structure calculations. The Journal of Chemical Physics,
152(19), Article 194103. https://doi.org/10.1063/5.0007045'
bibtex: '@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et
al._2020, title={CP2K: An electronic structure and molecular dynamics software
package - Quickstep: Efficient and accurate electronic structure calculations},
volume={152}, DOI={10.1063/5.0007045},
number={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas
and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald,
Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and
Schütt, Ole and Schiffmann, Florian and et al.}, year={2020} }'
chicago: 'Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick
Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure
and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic
Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020).
https://doi.org/10.1063/5.0007045.'
ieee: 'T. Kühne et al., “CP2K: An electronic structure and molecular dynamics
software package - Quickstep: Efficient and accurate electronic structure calculations,”
The Journal of Chemical Physics, vol. 152, no. 19, Art. no. 194103, 2020,
doi: 10.1063/5.0007045.'
mla: 'Kühne, Thomas, et al. “CP2K: An Electronic Structure and Molecular Dynamics
Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.”
The Journal of Chemical Physics, vol. 152, no. 19, 194103, 2020, doi:10.1063/5.0007045.'
short: T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino,
R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H.
Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S.
Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt,
N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A.
Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele,
M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).
date_created: 2020-03-10T15:12:31Z
date_updated: 2023-08-02T14:56:21Z
ddc:
- '540'
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1063/5.0007045
external_id:
arxiv:
- '2003.03868'
file:
- access_level: closed
content_type: application/pdf
creator: lass
date_created: 2020-05-25T15:21:56Z
date_updated: 2020-05-25T15:21:56Z
file_id: '17061'
file_name: 5.0007045.pdf
file_size: 4887650
relation: main_file
success: 1
file_date_updated: 2020-05-25T15:21:56Z
has_accepted_license: '1'
intvolume: ' 152'
issue: '19'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://aip.scitation.org/doi/pdf/10.1063/5.0007045?download=true
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '32'
grant_number: PL 595/2-1 / 320898746
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The Journal of Chemical Physics
publication_status: published
quality_controlled: '1'
status: public
title: 'CP2K: An electronic structure and molecular dynamics software package - Quickstep:
Efficient and accurate electronic structure calculations'
type: journal_article
user_id: '75963'
volume: 152
year: '2020'
...
---
_id: '16898'
abstract:
- lang: eng
text: "Electronic structure calculations based on density-functional theory (DFT)\r\nrepresent
a significant part of today's HPC workloads and pose high demands on\r\nhigh-performance
computing resources. To perform these quantum-mechanical DFT\r\ncalculations on
complex large-scale systems, so-called linear scaling methods\r\ninstead of conventional
cubic scaling methods are required. In this work, we\r\ntake up the idea of the
submatrix method and apply it to the DFT computations\r\nin the software package
CP2K. For that purpose, we transform the underlying\r\nnumeric operations on distributed,
large, sparse matrices into computations on\r\nlocal, much smaller and nearly
dense matrices. This allows us to exploit the\r\nfull floating-point performance
of modern CPUs and to make use of dedicated\r\naccelerator hardware, where performance
has been limited by memory bandwidth\r\nbefore. We demonstrate both functionality
and performance of our implementation\r\nand show how it can be accelerated with
GPUs and FPGAs."
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate
Matrix Function Evaluation in the Quantum Chemistry Code CP2K. In: Proc. International
Conference for High Performance Computing, Networking, Storage and Analysis (SC).
IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084'
apa: Lass, M., Schade, R., Kühne, T., & Plessl, C. (2020). A Submatrix-Based
Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code
CP2K. Proc. International Conference for High Performance Computing, Networking,
Storage and Analysis (SC), 1127–1140. https://doi.org/10.1109/SC41405.2020.00084
bibtex: '@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA,
USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation
in the Quantum Chemistry Code CP2K}, DOI={10.1109/SC41405.2020.00084},
booktitle={Proc. International Conference for High Performance Computing, Networking,
Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael
and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140}
}'
chicago: 'Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based
Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code
CP2K.” In Proc. International Conference for High Performance Computing, Networking,
Storage and Analysis (SC), 1127–40. Los Alamitos, CA, USA: IEEE Computer Society,
2020. https://doi.org/10.1109/SC41405.2020.00084.'
ieee: 'M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for
Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K,” in
Proc. International Conference for High Performance Computing, Networking,
Storage and Analysis (SC), Atlanta, GA, US, 2020, pp. 1127–1140, doi: 10.1109/SC41405.2020.00084.'
mla: Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function
Evaluation in the Quantum Chemistry Code CP2K.” Proc. International Conference
for High Performance Computing, Networking, Storage and Analysis (SC), IEEE
Computer Society, 2020, pp. 1127–40, doi:10.1109/SC41405.2020.00084.
short: 'M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference
for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer
Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.'
conference:
location: Atlanta, GA, US
name: 'SC20: International Conference for High Performance Computing, Networking,
Storage and Analysis (SC)'
date_created: 2020-04-28T14:44:21Z
date_updated: 2023-08-02T14:55:59Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1109/SC41405.2020.00084
external_id:
arxiv:
- '2004.10811'
language:
- iso: eng
main_file_link:
- url: https://ieeexplore.ieee.org/document/9355245
page: 1127-1140
place: Los Alamitos, CA, USA
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '32'
grant_number: PL 595/2-1 / 320898746
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Proc. International Conference for High Performance Computing, Networking,
Storage and Analysis (SC)
publisher: IEEE Computer Society
quality_controlled: '1'
status: public
title: A Submatrix-Based Method for Approximate Matrix Function Evaluation in the
Quantum Chemistry Code CP2K
type: conference
user_id: '75963'
year: '2020'
...
---
_id: '12878'
abstract:
- lang: eng
text: In scientific computing, the acceleration of atomistic computer simulations
by means of custom hardware is finding ever-growing application. A major limitation,
however, is that the high efficiency in terms of performance and low power consumption
entails the massive usage of low precision computing units. Here, based on the
approximate computing paradigm, we present an algorithmic method to compensate
for numerical inaccuracies due to low accuracy arithmetic operations rigorously,
yet still obtaining exact expectation values using a properly modified Langevin-type
equation.
article_number: '39'
author:
- first_name: Varadarajan
full_name: Rengaraj, Varadarajan
last_name: Rengaraj
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces
from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039
apa: Rengaraj, V., Lass, M., Plessl, C., & Kühne, T. (2020). Accurate Sampling
with Noisy Forces from Approximate Computing. Computation, 8(2),
Article 39. https://doi.org/10.3390/computation8020039
bibtex: '@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with
Noisy Forces from Approximate Computing}, volume={8}, DOI={10.3390/computation8020039},
number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan
and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }'
chicago: Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne.
“Accurate Sampling with Noisy Forces from Approximate Computing.” Computation
8, no. 2 (2020). https://doi.org/10.3390/computation8020039.
ieee: 'V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy
Forces from Approximate Computing,” Computation, vol. 8, no. 2, Art. no.
39, 2020, doi: 10.3390/computation8020039.'
mla: Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate
Computing.” Computation, vol. 8, no. 2, 39, MDPI, 2020, doi:10.3390/computation8020039.
short: V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).
date_created: 2019-07-23T12:03:07Z
date_updated: 2023-09-26T11:43:52Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.3390/computation8020039
external_id:
arxiv:
- '1907.08497'
intvolume: ' 8'
issue: '2'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://www.mdpi.com/2079-3197/8/2/39/pdf
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '32'
grant_number: PL 595/2-1 / 320898746
name: Performance and Efficiency in HPC with Custom Computing
publication: Computation
publisher: MDPI
quality_controlled: '1'
status: public
title: Accurate Sampling with Noisy Forces from Approximate Computing
type: journal_article
user_id: '15278'
volume: 8
year: '2020'
...
---
_id: '21'
abstract:
- lang: eng
text: "We address the general mathematical problem of computing the inverse p-th\r\nroot
of a given matrix in an efficient way. A new method to construct iteration\r\nfunctions
that allow calculating arbitrary p-th roots and their inverses of\r\nsymmetric
positive definite matrices is presented. We show that the order of\r\nconvergence
is at least quadratic and that adaptively adjusting a parameter q\r\nalways leads
to an even faster convergence. In this way, a better performance\r\nthan with
previously known iteration schemes is achieved. The efficiency of the\r\niterative
functions is demonstrated for various matrices with different\r\ndensities, condition
numbers and spectral radii."
author:
- first_name: Dorothee
full_name: Richters, Dorothee
last_name: Richters
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Andrea
full_name: Walther, Andrea
last_name: Walther
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Richters D, Lass M, Walther A, Plessl C, Kühne T. A General Algorithm to Calculate
the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications
in Computational Physics. 2019;25(2):564-585. doi:10.4208/cicp.OA-2018-0053
apa: Richters, D., Lass, M., Walther, A., Plessl, C., & Kühne, T. (2019). A
General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive
Definite Matrices. Communications in Computational Physics, 25(2),
564–585. https://doi.org/10.4208/cicp.OA-2018-0053
bibtex: '@article{Richters_Lass_Walther_Plessl_Kühne_2019, title={A General Algorithm
to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices},
volume={25}, DOI={10.4208/cicp.OA-2018-0053},
number={2}, journal={Communications in Computational Physics}, publisher={Global
Science Press}, author={Richters, Dorothee and Lass, Michael and Walther, Andrea
and Plessl, Christian and Kühne, Thomas}, year={2019}, pages={564–585} }'
chicago: 'Richters, Dorothee, Michael Lass, Andrea Walther, Christian Plessl, and
Thomas Kühne. “A General Algorithm to Calculate the Inverse Principal P-Th Root
of Symmetric Positive Definite Matrices.” Communications in Computational Physics
25, no. 2 (2019): 564–85. https://doi.org/10.4208/cicp.OA-2018-0053.'
ieee: 'D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm
to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,”
Communications in Computational Physics, vol. 25, no. 2, pp. 564–585, 2019,
doi: 10.4208/cicp.OA-2018-0053.'
mla: Richters, Dorothee, et al. “A General Algorithm to Calculate the Inverse Principal
P-Th Root of Symmetric Positive Definite Matrices.” Communications in Computational
Physics, vol. 25, no. 2, Global Science Press, 2019, pp. 564–85, doi:10.4208/cicp.OA-2018-0053.
short: D. Richters, M. Lass, A. Walther, C. Plessl, T. Kühne, Communications in
Computational Physics 25 (2019) 564–585.
date_created: 2017-07-25T14:48:26Z
date_updated: 2023-09-26T11:45:02Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
- _id: '104'
doi: 10.4208/cicp.OA-2018-0053
external_id:
arxiv:
- '1703.02456'
intvolume: ' 25'
issue: '2'
language:
- iso: eng
page: 564-585
project:
- _id: '32'
grant_number: PL 595/2-1 / 320898746
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Communications in Computational Physics
publisher: Global Science Press
quality_controlled: '1'
status: public
title: A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric
Positive Definite Matrices
type: journal_article
user_id: '15278'
volume: 25
year: '2019'
...
---
_id: '20'
abstract:
- lang: eng
text: "Approximate computing has shown to provide new ways to improve performance\r\nand
power consumption of error-resilient applications. While many of these\r\napplications
can be found in image processing, data classification or machine\r\nlearning,
we demonstrate its suitability to a problem from scientific\r\ncomputing. Utilizing
the self-correcting behavior of iterative algorithms, we\r\nshow that approximate
computing can be applied to the calculation of inverse\r\nmatrix p-th roots which
are required in many applications in scientific\r\ncomputing. Results show great
opportunities to reduce the computational effort\r\nand bandwidth required for
the execution of the discussed algorithm, especially\r\nwhen targeting special
accelerator hardware."
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: Lass M, Kühne T, Plessl C. Using Approximate Computing for the Calculation
of Inverse Matrix p-th Roots. Embedded Systems Letters. 2018;10(2):33-36.
doi:10.1109/LES.2017.2760923
apa: Lass, M., Kühne, T., & Plessl, C. (2018). Using Approximate Computing for
the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters,
10(2), 33–36. https://doi.org/10.1109/LES.2017.2760923
bibtex: '@article{Lass_Kühne_Plessl_2018, title={Using Approximate Computing for
the Calculation of Inverse Matrix p-th Roots}, volume={10}, DOI={10.1109/LES.2017.2760923},
number={2}, journal={Embedded Systems Letters}, publisher={IEEE}, author={Lass,
Michael and Kühne, Thomas and Plessl, Christian}, year={2018}, pages={33–36} }'
chicago: 'Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate
Computing for the Calculation of Inverse Matrix P-Th Roots.” Embedded Systems
Letters 10, no. 2 (2018): 33–36. https://doi.org/10.1109/LES.2017.2760923.'
ieee: M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing for the Calculation
of Inverse Matrix p-th Roots,” Embedded Systems Letters, vol. 10, no. 2,
pp. 33–36, 2018.
mla: Lass, Michael, et al. “Using Approximate Computing for the Calculation of Inverse
Matrix P-Th Roots.” Embedded Systems Letters, vol. 10, no. 2, IEEE, 2018,
pp. 33–36, doi:10.1109/LES.2017.2760923.
short: M. Lass, T. Kühne, C. Plessl, Embedded Systems Letters 10 (2018) 33–36.
date_created: 2017-07-25T14:41:08Z
date_updated: 2022-01-06T06:54:18Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1109/LES.2017.2760923
external_id:
arxiv:
- '1703.02283'
intvolume: ' 10'
issue: '2'
language:
- iso: eng
page: ' 33-36'
project:
- _id: '32'
grant_number: PL 595/2-1
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Embedded Systems Letters
publication_identifier:
eissn:
- 1943-0671
issn:
- 1943-0663
publication_status: published
publisher: IEEE
status: public
title: Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots
type: journal_article
user_id: '16153'
volume: 10
year: '2018'
...
---
_id: '1590'
abstract:
- lang: eng
text: "We present the submatrix method, a highly parallelizable method for the approximate
calculation of inverse p-th roots of large sparse symmetric matrices which are
required in different scientific applications. Following the idea of Approximate
Computing, we allow imprecision in the final result in order to utilize the sparsity
of the input matrix and to allow massively parallel execution. For an n x n matrix,
the proposed algorithm allows to distribute the calculations over n nodes with
only little communication overhead. The result matrix exhibits the same sparsity
pattern as the input matrix, allowing for efficient reuse of allocated data structures.\r\n\r\nWe
evaluate the algorithm with respect to the error that it introduces into calculated
results, as well as its performance and scalability. We demonstrate that the error
is relatively limited for well-conditioned matrices and that results are still
valuable for error-resilient applications like preconditioning even for ill-conditioned
matrices. We discuss the execution time and scaling of the algorithm on a theoretical
level and present a distributed implementation of the algorithm using MPI and
OpenMP. We demonstrate the scalability of this implementation by running it on
a high-performance compute cluster comprised of 1024 CPU cores, showing a speedup
of 665x compared to single-threaded execution."
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Stephan
full_name: Mohr, Stephan
last_name: Mohr
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. A Massively Parallel Algorithm
for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices.
In: Proc. Platform for Advanced Scientific Computing (PASC) Conference.
ACM; 2018. doi:10.1145/3218176.3218231'
apa: Lass, M., Mohr, S., Wiebeler, H., Kühne, T., & Plessl, C. (2018). A Massively
Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large
Sparse Matrices. Proc. Platform for Advanced Scientific Computing (PASC) Conference.
Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland.
https://doi.org/10.1145/3218176.3218231
bibtex: '@inproceedings{Lass_Mohr_Wiebeler_Kühne_Plessl_2018, place={New York, NY,
USA}, title={A Massively Parallel Algorithm for the Approximate Calculation of
Inverse p-th Roots of Large Sparse Matrices}, DOI={10.1145/3218176.3218231},
booktitle={Proc. Platform for Advanced Scientific Computing (PASC) Conference},
publisher={ACM}, author={Lass, Michael and Mohr, Stephan and Wiebeler, Hendrik
and Kühne, Thomas and Plessl, Christian}, year={2018} }'
chicago: 'Lass, Michael, Stephan Mohr, Hendrik Wiebeler, Thomas Kühne, and Christian
Plessl. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse
P-Th Roots of Large Sparse Matrices.” In Proc. Platform for Advanced Scientific
Computing (PASC) Conference. New York, NY, USA: ACM, 2018. https://doi.org/10.1145/3218176.3218231.'
ieee: 'M. Lass, S. Mohr, H. Wiebeler, T. Kühne, and C. Plessl, “A Massively Parallel
Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse
Matrices,” presented at the Platform for Advanced Scientific Computing Conference
(PASC), Basel, Switzerland, 2018, doi: 10.1145/3218176.3218231.'
mla: Lass, Michael, et al. “A Massively Parallel Algorithm for the Approximate Calculation
of Inverse P-Th Roots of Large Sparse Matrices.” Proc. Platform for Advanced
Scientific Computing (PASC) Conference, ACM, 2018, doi:10.1145/3218176.3218231.
short: 'M. Lass, S. Mohr, H. Wiebeler, T. Kühne, C. Plessl, in: Proc. Platform for
Advanced Scientific Computing (PASC) Conference, ACM, New York, NY, USA, 2018.'
conference:
end_date: 2018-07-04
location: Basel, Switzerland
name: Platform for Advanced Scientific Computing Conference (PASC)
start_date: 2018-07-02
date_created: 2018-03-22T10:53:01Z
date_updated: 2023-09-26T11:48:12Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1145/3218176.3218231
external_id:
arxiv:
- '1710.10899'
keyword:
- approximate computing
- linear algebra
- matrix inversion
- matrix p-th roots
- numeric algorithm
- parallel computing
language:
- iso: eng
place: New York, NY, USA
project:
- _id: '32'
grant_number: PL 595/2-1 / 320898746
name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Proc. Platform for Advanced Scientific Computing (PASC) Conference
publication_identifier:
isbn:
- 978-1-4503-5891-0/18/07
publisher: ACM
quality_controlled: '1'
status: public
title: A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th
Roots of Large Sparse Matrices
type: conference
user_id: '15278'
year: '2018'
...
---
_id: '18'
abstract:
- lang: eng
text: "Branch and bound (B&B) algorithms structure the search space as a tree and
eliminate infeasible solutions early by pruning subtrees that cannot lead to a
valid or optimal solution. Custom hardware designs significantly accelerate the
execution of these algorithms. In this article, we demonstrate a high-performance
B&B implementation on FPGAs. First, we identify general elements of B&B algorithms
and describe their implementation as a finite state machine. Then, we introduce
workers that autonomously cooperate using work stealing to allow parallel execution
and full utilization of the target FPGA. Finally, we explore advantages of instance-specific
designs that target a specific problem instance to improve performance.\r\n\r\nWe
evaluate our concepts by applying them to a branch and bound problem, the reconstruction
of corrupted AES keys obtained from cold-boot attacks. The evaluation shows that
our work stealing approach is scalable with the available resources and provides
speedups proportional to the number of workers. Instance-specific designs allow
us to achieve an overall speedup of 47 × compared to the fastest implementation
of AES key reconstruction so far. Finally, we demonstrate how instance-specific
designs can be generated just-in-time such that the provided speedups outweigh
the additional time required for design synthesis."
author:
- first_name: Heinrich
full_name: Riebler, Heinrich
id: '8961'
last_name: Riebler
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Robert
full_name: Mittendorf, Robert
last_name: Mittendorf
- first_name: Thomas
full_name: Löcke, Thomas
last_name: Löcke
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: Riebler H, Lass M, Mittendorf R, Löcke T, Plessl C. Efficient Branch and Bound
on FPGAs Using Work Stealing and Instance-Specific Designs. ACM Transactions
on Reconfigurable Technology and Systems (TRETS). 2017;10(3):24:1-24:23. doi:10.1145/3053687
apa: Riebler, H., Lass, M., Mittendorf, R., Löcke, T., & Plessl, C. (2017).
Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific
Designs. ACM Transactions on Reconfigurable Technology and Systems (TRETS),
10(3), 24:1-24:23. https://doi.org/10.1145/3053687
bibtex: '@article{Riebler_Lass_Mittendorf_Löcke_Plessl_2017, title={Efficient Branch
and Bound on FPGAs Using Work Stealing and Instance-Specific Designs}, volume={10},
DOI={10.1145/3053687}, number={3},
journal={ACM Transactions on Reconfigurable Technology and Systems (TRETS)}, publisher={Association
for Computing Machinery (ACM)}, author={Riebler, Heinrich and Lass, Michael and
Mittendorf, Robert and Löcke, Thomas and Plessl, Christian}, year={2017}, pages={24:1-24:23}
}'
chicago: 'Riebler, Heinrich, Michael Lass, Robert Mittendorf, Thomas Löcke, and
Christian Plessl. “Efficient Branch and Bound on FPGAs Using Work Stealing and
Instance-Specific Designs.” ACM Transactions on Reconfigurable Technology and
Systems (TRETS) 10, no. 3 (2017): 24:1-24:23. https://doi.org/10.1145/3053687.'
ieee: 'H. Riebler, M. Lass, R. Mittendorf, T. Löcke, and C. Plessl, “Efficient Branch
and Bound on FPGAs Using Work Stealing and Instance-Specific Designs,” ACM
Transactions on Reconfigurable Technology and Systems (TRETS), vol. 10, no.
3, p. 24:1-24:23, 2017, doi: 10.1145/3053687.'
mla: Riebler, Heinrich, et al. “Efficient Branch and Bound on FPGAs Using Work Stealing
and Instance-Specific Designs.” ACM Transactions on Reconfigurable Technology
and Systems (TRETS), vol. 10, no. 3, Association for Computing Machinery (ACM),
2017, p. 24:1-24:23, doi:10.1145/3053687.
short: H. Riebler, M. Lass, R. Mittendorf, T. Löcke, C. Plessl, ACM Transactions
on Reconfigurable Technology and Systems (TRETS) 10 (2017) 24:1-24:23.
date_created: 2017-07-25T14:17:32Z
date_updated: 2023-09-26T13:23:58Z
ddc:
- '000'
department:
- _id: '27'
- _id: '518'
doi: 10.1145/3053687
file:
- access_level: closed
content_type: application/pdf
creator: ups
date_created: 2018-11-02T16:04:14Z
date_updated: 2018-11-02T16:04:14Z
file_id: '5322'
file_name: a24-riebler.pdf
file_size: 2131617
relation: main_file
success: 1
file_date_updated: 2018-11-02T16:04:14Z
has_accepted_license: '1'
intvolume: ' 10'
issue: '3'
keyword:
- coldboot
language:
- iso: eng
page: 24:1-24:23
project:
- _id: '1'
grant_number: '160364472'
name: SFB 901
- _id: '4'
name: SFB 901 - Project Area C
- _id: '14'
grant_number: '160364472'
name: SFB 901 - Subproject C2
- _id: '34'
grant_number: '610996'
name: Self-Adaptive Virtualisation-Aware High-Performance/Low-Energy Heterogeneous
System Architectures
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACM Transactions on Reconfigurable Technology and Systems (TRETS)
publication_identifier:
issn:
- 1936-7406
publication_status: published
publisher: Association for Computing Machinery (ACM)
quality_controlled: '1'
status: public
title: Efficient Branch and Bound on FPGAs Using Work Stealing and Instance-Specific
Designs
type: journal_article
user_id: '15278'
volume: 10
year: '2017'
...
---
_id: '19'
abstract:
- lang: eng
text: "Version Control Systems (VCS) are a valuable tool for software development\r\nand
document management. Both client/server and distributed (Peer-to-Peer)\r\nmodels
exist, with the latter (e.g., Git and Mercurial) becoming\r\nincreasingly popular.
Their distributed nature introduces complications,\r\nespecially concerning security:
it is hard to control the dissemination of\r\ncontents stored in distributed VCS
as they rely on replication of complete\r\nrepositories to any involved user.\r\n\r\nWe
overcome this issue by designing and implementing a concept for\r\ncryptography-enforced
access control which is transparent to the user. Use\r\nof field-tested schemes
(end-to-end encryption, digital signatures) allows\r\nfor strong security, while
adoption of convergent encryption and\r\ncontent-defined chunking retains storage
efficiency. The concept is\r\nseamlessly integrated into Mercurial---respecting
its distributed storage\r\nconcept---to ensure practical usability and compatibility
to existing\r\ndeployments."
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Dominik
full_name: Leibenger, Dominik
last_name: Leibenger
- first_name: Christoph
full_name: Sorge, Christoph
last_name: Sorge
citation:
ama: 'Lass M, Leibenger D, Sorge C. Confidentiality and Authenticity for Distributed
Version Control Systems - A Mercurial Extension. In: Proc. 41st Conference
on Local Computer Networks (LCN). IEEE; 2016. doi:10.1109/lcn.2016.11'
apa: Lass, M., Leibenger, D., & Sorge, C. (2016). Confidentiality and Authenticity
for Distributed Version Control Systems - A Mercurial Extension. In Proc. 41st
Conference on Local Computer Networks (LCN). IEEE. https://doi.org/10.1109/lcn.2016.11
bibtex: '@inproceedings{Lass_Leibenger_Sorge_2016, title={Confidentiality and Authenticity
for Distributed Version Control Systems - A Mercurial Extension}, DOI={10.1109/lcn.2016.11},
booktitle={Proc. 41st Conference on Local Computer Networks (LCN)}, publisher={IEEE},
author={Lass, Michael and Leibenger, Dominik and Sorge, Christoph}, year={2016}
}'
chicago: Lass, Michael, Dominik Leibenger, and Christoph Sorge. “Confidentiality
and Authenticity for Distributed Version Control Systems - A Mercurial Extension.”
In Proc. 41st Conference on Local Computer Networks (LCN). IEEE, 2016.
https://doi.org/10.1109/lcn.2016.11.
ieee: M. Lass, D. Leibenger, and C. Sorge, “Confidentiality and Authenticity for
Distributed Version Control Systems - A Mercurial Extension,” in Proc. 41st
Conference on Local Computer Networks (LCN), 2016.
mla: Lass, Michael, et al. “Confidentiality and Authenticity for Distributed Version
Control Systems - A Mercurial Extension.” Proc. 41st Conference on Local Computer
Networks (LCN), IEEE, 2016, doi:10.1109/lcn.2016.11.
short: 'M. Lass, D. Leibenger, C. Sorge, in: Proc. 41st Conference on Local Computer
Networks (LCN), IEEE, 2016.'
date_created: 2017-07-25T14:36:16Z
date_updated: 2022-01-06T06:53:56Z
department:
- _id: '27'
- _id: '518'
doi: 10.1109/lcn.2016.11
keyword:
- access control
- distributed version control systems
- mercurial
- peer-to-peer
- convergent encryption
- confidentiality
- authenticity
language:
- iso: eng
publication: Proc. 41st Conference on Local Computer Networks (LCN)
publication_identifier:
isbn:
- 978-1-5090-2054-6
publication_status: published
publisher: IEEE
status: public
title: Confidentiality and Authenticity for Distributed Version Control Systems -
A Mercurial Extension
type: conference
user_id: '24135'
year: '2016'
...
---
_id: '25'
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes.
In: Workshop on Approximate Computing (AC). ; 2016.'
apa: Lass, M., Kühne, T., & Plessl, C. (2016). Using Approximate Computing in
Scientific Codes. Workshop on Approximate Computing (AC).
bibtex: '@inproceedings{Lass_Kühne_Plessl_2016, title={Using Approximate Computing
in Scientific Codes}, booktitle={Workshop on Approximate Computing (AC)}, author={Lass,
Michael and Kühne, Thomas and Plessl, Christian}, year={2016} }'
chicago: Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing
in Scientific Codes.” In Workshop on Approximate Computing (AC), 2016.
ieee: M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific
Codes,” 2016.
mla: Lass, Michael, et al. “Using Approximate Computing in Scientific Codes.” Workshop
on Approximate Computing (AC), 2016.
short: 'M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC),
2016.'
date_created: 2017-07-26T15:02:20Z
date_updated: 2023-09-26T13:25:17Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Workshop on Approximate Computing (AC)
quality_controlled: '1'
status: public
title: Using Approximate Computing in Scientific Codes
type: conference
user_id: '15278'
year: '2016'
...
---
_id: '1794'
abstract:
- lang: eng
text: Demands for computational power and energy efficiency of computing devices
are steadily increasing. At the same time, following classic methods to increase
speed and reduce energy consumption of these devices becomes increasingly difficult,
bringing alternative methods into focus. One of these methods is approximate computing
which utilizes the fact that small errors in computations are acceptable in many
applications in order to allow acceleration of these computations or to increase
energy efficiency. This thesis develops elements of a workflow that can be followed
to apply approximate computing to existing applications. It proposes a novel heuristic
approach to the localization of code paths that are suitable to approximate computing
based on findings in recent research. Additionally, an approach to identification
of approximable instructions within these code paths is proposed and used to implement
simulation of approximation. The parts of the workflow are implemented with the
goal to lay the foundation for a partly automated toolflow. Evaluation of the
developed techniques shows that the proposed methods can help providing a convenient
workflow, facilitating the first steps into the application of approximate computing.
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
citation:
ama: 'Lass M. Localization and Analysis of Code Paths Suitable for Acceleration
Using Approximate Computing. Paderborn: Paderborn University; 2015.'
apa: 'Lass, M. (2015). Localization and Analysis of Code Paths Suitable for Acceleration
using Approximate Computing. Paderborn: Paderborn University.'
bibtex: '@book{Lass_2015, place={Paderborn}, title={Localization and Analysis of
Code Paths Suitable for Acceleration using Approximate Computing}, publisher={Paderborn
University}, author={Lass, Michael}, year={2015} }'
chicago: 'Lass, Michael. Localization and Analysis of Code Paths Suitable for
Acceleration Using Approximate Computing. Paderborn: Paderborn University,
2015.'
ieee: 'M. Lass, Localization and Analysis of Code Paths Suitable for Acceleration
using Approximate Computing. Paderborn: Paderborn University, 2015.'
mla: Lass, Michael. Localization and Analysis of Code Paths Suitable for Acceleration
Using Approximate Computing. Paderborn University, 2015.
short: M. Lass, Localization and Analysis of Code Paths Suitable for Acceleration
Using Approximate Computing, Paderborn University, Paderborn, 2015.
date_created: 2018-03-26T15:24:10Z
date_updated: 2022-01-06T06:53:23Z
department:
- _id: '27'
- _id: '518'
place: Paderborn
publisher: Paderborn University
status: public
supervisor:
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
title: Localization and Analysis of Code Paths Suitable for Acceleration using Approximate
Computing
type: mastersthesis
user_id: '24135'
year: '2015'
...
---
_id: '1795'
abstract:
- lang: eng
text: Distributed revision control is widespread throughout the software industry.
Systems like git and mercurial gained a lot of users over the last years and started
to supersede central systems like Subversion or CVS in some projects. While restricting
access to those central systems is basically possible, it is difficult to control
the propagation of contents in a distributed revision control system because every
user has a local copy of the whole repository. In this thesis a concept is developed
and implemented that allows secure storage of confidential data in a distributed
revision control system and enables users to manage read and write permissions
on single confidential files. Therefore different cryptographic methods are used,
such as asymmetric encryption, digital signatures and convergent encryption. These
techniques are applied in a manner that fits the special requirements of a revision
control system and allows a space efficient storage of changes to the encrypted
files.
author:
- first_name: Michael
full_name: Lass, Michael
id: '24135'
last_name: Lass
orcid: 0000-0002-5708-7632
citation:
ama: 'Lass M. Sichere Speicherung Vertraulicher Daten in Verteilten Versionskontrollsystemen.
Paderborn: Paderborn University; 2013.'
apa: 'Lass, M. (2013). Sichere Speicherung vertraulicher Daten in verteilten
Versionskontrollsystemen. Paderborn: Paderborn University.'
bibtex: '@book{Lass_2013, place={Paderborn}, title={Sichere Speicherung vertraulicher
Daten in verteilten Versionskontrollsystemen}, publisher={Paderborn University},
author={Lass, Michael}, year={2013} }'
chicago: 'Lass, Michael. Sichere Speicherung Vertraulicher Daten in Verteilten
Versionskontrollsystemen. Paderborn: Paderborn University, 2013.'
ieee: 'M. Lass, Sichere Speicherung vertraulicher Daten in verteilten Versionskontrollsystemen.
Paderborn: Paderborn University, 2013.'
mla: Lass, Michael. Sichere Speicherung Vertraulicher Daten in Verteilten Versionskontrollsystemen.
Paderborn University, 2013.
short: M. Lass, Sichere Speicherung Vertraulicher Daten in Verteilten Versionskontrollsystemen,
Paderborn University, Paderborn, 2013.
date_created: 2018-03-26T15:25:01Z
date_updated: 2022-01-06T06:53:23Z
place: Paderborn
publisher: Paderborn University
status: public
supervisor:
- first_name: Christoph
full_name: Sorge, Christoph
last_name: Sorge
title: Sichere Speicherung vertraulicher Daten in verteilten Versionskontrollsystemen
type: bachelorsthesis
user_id: '24135'
year: '2013'
...