---
_id: '60298'
abstract:
- lang: eng
text: In this work, we introduce PHOENIX, a highly optimized explicit open-source
solver for two-dimensional nonlinear Schrödinger equations with extensions. The
nonlinear Schrödinger equation and its extensions (Gross-Pitaevskii equation)
are widely studied to model and analyze complex phenomena in fields such as optics,
condensed matter physics, fluid dynamics, and plasma physics. It serves as a powerful
tool for understanding nonlinear wave dynamics, soliton formation, and the interplay
between nonlinearity, dispersion, and diffraction. By extending the nonlinear
Schrödinger equation, various physical effects such as non-Hermiticity, spin-orbit
interaction, and quantum optical aspects can be incorporated. PHOENIX is designed
to accommodate a wide range of applications by a straightforward extendability
without the need for user knowledge of computing architectures or performance
optimization. The high performance and power efficiency of PHOENIX are demonstrated
on a wide range of entry-class to high-end consumer and high-performance computing
GPUs and CPUs. Compared to a more conventional MATLAB implementation, a speedup
of up to three orders of magnitude and energy savings of up to 99.8% are achieved.
The performance is compared to a performance model showing that PHOENIX performs
close to the relevant performance bounds in many situations. The possibilities
of PHOENIX are demonstrated with a range of practical examples from the realm
of nonlinear (quantum) photonics in planar microresonators with active media including
exciton-polariton condensates. Examples range from solutions on very large grids,
the use of local optimization algorithms, to Monte Carlo ensemble evolutions with
quantum noise enabling the tomography of the system's quantum state.
article_number: '109689'
article_type: original
author:
- first_name: Jan
full_name: Wingenbach, Jan
id: '69187'
last_name: Wingenbach
- first_name: David
full_name: Bauch, David
id: '44172'
last_name: Bauch
- first_name: Xuekai
full_name: Ma, Xuekai
id: '59416'
last_name: Ma
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-5397
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
citation:
ama: Wingenbach J, Bauch D, Ma X, Schade R, Plessl C, Schumacher S. PHOENIX – Paderborn
highly optimized and energy efficient solver for two-dimensional nonlinear Schrödinger
equations with integrated extensions. Computer Physics Communications.
2025;315. doi:10.1016/j.cpc.2025.109689
apa: Wingenbach, J., Bauch, D., Ma, X., Schade, R., Plessl, C., & Schumacher,
S. (2025). PHOENIX – Paderborn highly optimized and energy efficient solver for
two-dimensional nonlinear Schrödinger equations with integrated extensions. Computer
Physics Communications, 315, Article 109689. https://doi.org/10.1016/j.cpc.2025.109689
bibtex: '@article{Wingenbach_Bauch_Ma_Schade_Plessl_Schumacher_2025, title={PHOENIX
– Paderborn highly optimized and energy efficient solver for two-dimensional nonlinear
Schrödinger equations with integrated extensions}, volume={315}, DOI={10.1016/j.cpc.2025.109689},
number={109689}, journal={Computer Physics Communications}, publisher={Elsevier
BV}, author={Wingenbach, Jan and Bauch, David and Ma, Xuekai and Schade, Robert
and Plessl, Christian and Schumacher, Stefan}, year={2025} }'
chicago: Wingenbach, Jan, David Bauch, Xuekai Ma, Robert Schade, Christian Plessl,
and Stefan Schumacher. “PHOENIX – Paderborn Highly Optimized and Energy Efficient
Solver for Two-Dimensional Nonlinear Schrödinger Equations with Integrated Extensions.”
Computer Physics Communications 315 (2025). https://doi.org/10.1016/j.cpc.2025.109689.
ieee: 'J. Wingenbach, D. Bauch, X. Ma, R. Schade, C. Plessl, and S. Schumacher,
“PHOENIX – Paderborn highly optimized and energy efficient solver for two-dimensional
nonlinear Schrödinger equations with integrated extensions,” Computer Physics
Communications, vol. 315, Art. no. 109689, 2025, doi: 10.1016/j.cpc.2025.109689.'
mla: Wingenbach, Jan, et al. “PHOENIX – Paderborn Highly Optimized and Energy Efficient
Solver for Two-Dimensional Nonlinear Schrödinger Equations with Integrated Extensions.”
Computer Physics Communications, vol. 315, 109689, Elsevier BV, 2025, doi:10.1016/j.cpc.2025.109689.
short: J. Wingenbach, D. Bauch, X. Ma, R. Schade, C. Plessl, S. Schumacher, Computer
Physics Communications 315 (2025).
date_created: 2025-06-23T07:38:52Z
date_updated: 2025-06-29T12:00:36Z
department:
- _id: '27'
doi: 10.1016/j.cpc.2025.109689
intvolume: ' 315'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Computer Physics Communications
publication_identifier:
issn:
- 0010-4655
publication_status: published
publisher: Elsevier BV
status: public
title: PHOENIX – Paderborn highly optimized and energy efficient solver for two-dimensional
nonlinear Schrödinger equations with integrated extensions
type: journal_article
user_id: '75963'
volume: 315
year: '2025'
...
---
_id: '60975'
abstract:
- lang: eng
text: "CP2K is a versatile open-source software package for simulations across a\r\nwide
range of atomistic systems, from isolated molecules in the gas phase to\r\nlow-dimensional
functional materials and interfaces, as well as highly\r\nsymmetric crystalline
solids, disordered amorphous glasses, and weakly\r\ninteracting soft-matter systems
in the liquid state and in solution. This\r\nreview highlights CP2K's capabilities
for computing both static and dynamical\r\nproperties using quantum-mechanical
and classical simulation methods. In\r\ncontrast to the accompanying theory and
code paper [J. Chem. Phys. 152, 194103\r\n(2020)], the focus here is on the practical
usage and applications of CP2K,\r\nwith underlying theoretical concepts introduced
only as needed."
author:
- first_name: Marcella
full_name: Iannuzzi, Marcella
last_name: Iannuzzi
- first_name: Jan
full_name: Wilhelm, Jan
last_name: Wilhelm
- first_name: Frederick
full_name: Stein, Frederick
last_name: Stein
- first_name: Augustin
full_name: Bussy, Augustin
last_name: Bussy
- first_name: Hossam
full_name: Elgabarty, Hossam
last_name: Elgabarty
- first_name: Dorothea
full_name: Golze, Dorothea
last_name: Golze
- first_name: Anna
full_name: Hehn, Anna
last_name: Hehn
- first_name: Maximilian
full_name: Graml, Maximilian
last_name: Graml
- first_name: Stepan
full_name: Marek, Stepan
last_name: Marek
- first_name: Beliz Sertcan
full_name: Gökmen, Beliz Sertcan
last_name: Gökmen
- first_name: Christoph
full_name: Schran, Christoph
last_name: Schran
- first_name: Harald
full_name: Forbert, Harald
last_name: Forbert
- first_name: Rustam Z.
full_name: Khaliullin, Rustam Z.
last_name: Khaliullin
- first_name: Anton
full_name: Kozhevnikov, Anton
last_name: Kozhevnikov
- first_name: Mathieu
full_name: Taillefumier, Mathieu
last_name: Taillefumier
- first_name: Rocco
full_name: Meli, Rocco
last_name: Meli
- first_name: Vladimir
full_name: Rybkin, Vladimir
last_name: Rybkin
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-5397
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Johann V.
full_name: Pototschnig, Johann V.
last_name: Pototschnig
- first_name: Hossein
full_name: Mirhosseini, Hossein
last_name: Mirhosseini
- first_name: Andreas
full_name: Knüpfer, Andreas
last_name: Knüpfer
- first_name: Dominik
full_name: Marx, Dominik
last_name: Marx
- first_name: Matthias
full_name: Krack, Matthias
last_name: Krack
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Iannuzzi M, Wilhelm J, Stein F, et al. The CP2K Program Package Made Simple.
arXiv:250815559.
apa: Iannuzzi, M., Wilhelm, J., Stein, F., Bussy, A., Elgabarty, H., Golze, D.,
Hehn, A., Graml, M., Marek, S., Gökmen, B. S., Schran, C., Forbert, H., Khaliullin,
R. Z., Kozhevnikov, A., Taillefumier, M., Meli, R., Rybkin, V., Brehm, M., Schade,
R., … Kühne, T. D. (n.d.). The CP2K Program Package Made Simple. In arXiv:2508.15559.
bibtex: '@article{Iannuzzi_Wilhelm_Stein_Bussy_Elgabarty_Golze_Hehn_Graml_Marek_Gökmen_et
al., title={The CP2K Program Package Made Simple}, journal={arXiv:2508.15559},
author={Iannuzzi, Marcella and Wilhelm, Jan and Stein, Frederick and Bussy, Augustin
and Elgabarty, Hossam and Golze, Dorothea and Hehn, Anna and Graml, Maximilian
and Marek, Stepan and Gökmen, Beliz Sertcan and et al.} }'
chicago: Iannuzzi, Marcella, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam
Elgabarty, Dorothea Golze, Anna Hehn, et al. “The CP2K Program Package Made Simple.”
ArXiv:2508.15559, n.d.
ieee: M. Iannuzzi et al., “The CP2K Program Package Made Simple,” arXiv:2508.15559.
.
mla: Iannuzzi, Marcella, et al. “The CP2K Program Package Made Simple.” ArXiv:2508.15559.
short: M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn,
M. Graml, S. Marek, B.S. Gökmen, C. Schran, H. Forbert, R.Z. Khaliullin, A. Kozhevnikov,
M. Taillefumier, R. Meli, V. Rybkin, M. Brehm, R. Schade, O. Schütt, J.V. Pototschnig,
H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T.D. Kühne, ArXiv:2508.15559
(n.d.).
date_created: 2025-08-22T08:29:05Z
date_updated: 2025-08-22T08:30:09Z
department:
- _id: '27'
external_id:
arxiv:
- '2508.15559'
language:
- iso: eng
publication: arXiv:2508.15559
publication_status: submitted
status: public
title: The CP2K Program Package Made Simple
type: preprint
user_id: '75963'
year: '2025'
...
---
_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: '62981'
abstract:
- lang: eng
text: "Otus is a high-performance computing cluster that was launched in 2025 and
is operated by the Paderborn Center for Parallel Computing (PC2) at Paderborn
University in Germany. The system is part of the National High Performance Computing
(NHR) initiative. Otus complements the previous supercomputer Noctua 2, offering
approximately twice the computing power while retaining the three node types that
were characteristic of Noctua 2: 1) CPU compute nodes with different memory capacities,
2) high-end GPU nodes, and 3) HPC-grade FPGA nodes. On the Top500 list, which
ranks the 500 most powerful supercomputers in the world, Otus is in position 164
with the CPU partition and in position 255 with the GPU partition (June 2025).
On the Green500 list, ranking the 500 most energy-efficient supercomputers in
the world, Otus is in position 5 with the GPU partition (June 2025).\r\n\r\n\r\nThis
article provides a comprehensive overview of the system in terms of its hardware,
software, system integration, and its overall integration into the data center
building to ensure energy-efficient operation. The article aims to provide unique
insights for scientists using the system and for other centers operating HPC clusters.
The article will be continuously updated to reflect the latest system setup and
measurements. "
author:
- first_name: Sadaf
full_name: Ehtesabi, Sadaf
id: '116116'
last_name: Ehtesabi
- first_name: Manoar
full_name: Hossain, Manoar
id: '114619'
last_name: Hossain
orcid: https://orcid.org/0000-0002-0737-7981
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Andreas
full_name: Krawinkel, Andreas
id: '15275'
last_name: Krawinkel
- first_name: Lukas
full_name: Ostermann, Lukas
id: '69976'
last_name: Ostermann
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Heinrich
full_name: Riebler, Heinrich
id: '8961'
last_name: Riebler
- first_name: Stefan
full_name: Rohde, Stefan
id: '34009'
last_name: Rohde
- 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: Jens
full_name: Simon, Jens
id: '15273'
last_name: Simon
- 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
citation:
ama: Ehtesabi S, Hossain M, Kenter T, et al. Otus Supercomputer. Vol 1. Paderborn
Center for Parallel Computing (PC2); 2025. doi:10.48550/ARXIV.2512.07401
apa: Ehtesabi, S., Hossain, M., Kenter, T., Krawinkel, A., Ostermann, L., Plessl,
C., Riebler, H., Rohde, S., Schade, R., Schwarz, M., Simon, J., Winnwa, N., Wiens,
A., & Wu, X. (2025). Otus Supercomputer (Vol. 1). Paderborn Center
for Parallel Computing (PC2). https://doi.org/10.48550/ARXIV.2512.07401
bibtex: '@book{Ehtesabi_Hossain_Kenter_Krawinkel_Ostermann_Plessl_Riebler_Rohde_Schade_Schwarz_et
al._2025, place={Paderborn}, series={PC2 Technical Report Series}, title={Otus
Supercomputer}, volume={1}, DOI={10.48550/ARXIV.2512.07401},
publisher={Paderborn Center for Parallel Computing (PC2)}, author={Ehtesabi, Sadaf
and Hossain, Manoar and Kenter, Tobias and Krawinkel, Andreas and Ostermann, Lukas
and Plessl, Christian and Riebler, Heinrich and Rohde, Stefan and Schade, Robert
and Schwarz, Michael and et al.}, year={2025}, collection={PC2 Technical Report
Series} }'
chicago: 'Ehtesabi, Sadaf, Manoar Hossain, Tobias Kenter, Andreas Krawinkel, Lukas
Ostermann, Christian Plessl, Heinrich Riebler, et al. Otus Supercomputer.
Vol. 1. PC2 Technical Report Series. Paderborn: Paderborn Center for Parallel
Computing (PC2), 2025. https://doi.org/10.48550/ARXIV.2512.07401.'
ieee: 'S. Ehtesabi et al., Otus Supercomputer, vol. 1. Paderborn:
Paderborn Center for Parallel Computing (PC2), 2025.'
mla: Ehtesabi, Sadaf, et al. Otus Supercomputer. Paderborn Center for Parallel
Computing (PC2), 2025, doi:10.48550/ARXIV.2512.07401.
short: S. Ehtesabi, M. Hossain, T. Kenter, A. Krawinkel, L. Ostermann, C. Plessl,
H. Riebler, S. Rohde, R. Schade, M. Schwarz, J. Simon, N. Winnwa, A. Wiens, X.
Wu, Otus Supercomputer, Paderborn Center for Parallel Computing (PC2), Paderborn,
2025.
date_created: 2025-12-09T09:11:04Z
date_updated: 2026-03-25T11:50:31Z
ddc:
- '004'
department:
- _id: '27'
- _id: '518'
doi: 10.48550/ARXIV.2512.07401
file:
- access_level: open_access
content_type: application/pdf
creator: deffel
date_created: 2025-12-09T09:19:12Z
date_updated: 2026-03-25T11:50:30Z
file_id: '62982'
file_name: 2512.07401v1.pdf
file_size: 4535595
relation: main_file
file_date_updated: 2026-03-25T11:50:30Z
has_accepted_license: '1'
intvolume: ' 1'
keyword:
- Otus
- Supercomputer
- FPGA
- PC2
- Paderborn Center for Parallel Computing
- Noctua 2
- HPC
language:
- iso: eng
oa: '1'
page: '33'
place: Paderborn
publication_status: published
publisher: Paderborn Center for Parallel Computing (PC2)
report_number: PC2TR-2025-1
series_title: PC2 Technical Report Series
status: public
title: Otus Supercomputer
type: report
user_id: '23522'
volume: 1
year: '2025'
...
---
_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: '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: '43228'
abstract:
- lang: eng
text: "The computation of electron repulsion integrals (ERIs) over Gaussian-type
orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic
simulations. In practical simulations, several trillions of ERIs may have to be\r\ncomputed
for every time step.\r\nIn this work, we investigate FPGAs as accelerators for
the ERI computation. We use template parameters, here within the Intel oneAPI
tool flow, to create customized designs for 256 different ERI quartet classes,
based on their orbitals. To maximize data reuse, all intermediates are buffered
in FPGA on-chip memory with customized layout. The pre-calculation of intermediates
also helps to overcome data dependencies caused by multi-dimensional recurrence\r\nrelations.
The involved loop structures are partially or even fully unrolled for high throughput
of FPGA kernels. Furthermore, a lossy compression algorithm utilizing arbitrary
bitwidth integers is integrated in the FPGA kernels. To our\r\nbest knowledge,
this is the first work on ERI computation on FPGAs that supports more than just
the single most basic quartet class. Also, the integration of ERI computation
and compression it a novelty that is not even covered by CPU or GPU libraries
so far.\r\nOur evaluation shows that using 16-bit integer for the ERI compression,
the fastest FPGA kernels exceed the performance of 10 GERIS ($10 \\times 10^9$
ERIs per second) on one Intel Stratix 10 GX 2800 FPGA, with maximum absolute errors
around $10^{-7}$ - $10^{-5}$ Hartree. The measured throughput can be accurately
explained by a performance model. The FPGA kernels deployed on 2 FPGAs outperform
similar computations using the widely used libint reference on a two-socket server
with 40 Xeon Gold 6148 CPU cores of the same process technology by factors up
to 6.0x and on a new two-socket server with 128 EPYC 7713 CPU cores by up to 1.9x."
author:
- first_name: Xin
full_name: Wu, Xin
id: '77439'
last_name: Wu
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- 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: 'Wu X, Kenter T, Schade R, Kühne T, Plessl C. Computing and Compressing Electron
Repulsion Integrals on FPGAs. In: 2023 IEEE 31st Annual International Symposium
on Field-Programmable Custom Computing Machines (FCCM). ; 2023:162-173. doi:10.1109/FCCM57271.2023.00026'
apa: Wu, X., Kenter, T., Schade, R., Kühne, T., & Plessl, C. (2023). Computing
and Compressing Electron Repulsion Integrals on FPGAs. 2023 IEEE 31st Annual
International Symposium on Field-Programmable Custom Computing Machines (FCCM),
162–173. https://doi.org/10.1109/FCCM57271.2023.00026
bibtex: '@inproceedings{Wu_Kenter_Schade_Kühne_Plessl_2023, title={Computing and
Compressing Electron Repulsion Integrals on FPGAs}, DOI={10.1109/FCCM57271.2023.00026},
booktitle={2023 IEEE 31st Annual International Symposium on Field-Programmable
Custom Computing Machines (FCCM)}, author={Wu, Xin and Kenter, Tobias and Schade,
Robert and Kühne, Thomas and Plessl, Christian}, year={2023}, pages={162–173}
}'
chicago: Wu, Xin, Tobias Kenter, Robert Schade, Thomas Kühne, and Christian Plessl.
“Computing and Compressing Electron Repulsion Integrals on FPGAs.” In 2023
IEEE 31st Annual International Symposium on Field-Programmable Custom Computing
Machines (FCCM), 162–73, 2023. https://doi.org/10.1109/FCCM57271.2023.00026.
ieee: 'X. Wu, T. Kenter, R. Schade, T. Kühne, and C. Plessl, “Computing and Compressing
Electron Repulsion Integrals on FPGAs,” in 2023 IEEE 31st Annual International
Symposium on Field-Programmable Custom Computing Machines (FCCM), 2023, pp.
162–173, doi: 10.1109/FCCM57271.2023.00026.'
mla: Wu, Xin, et al. “Computing and Compressing Electron Repulsion Integrals on
FPGAs.” 2023 IEEE 31st Annual International Symposium on Field-Programmable
Custom Computing Machines (FCCM), 2023, pp. 162–73, doi:10.1109/FCCM57271.2023.00026.
short: 'X. Wu, T. Kenter, R. Schade, T. Kühne, C. Plessl, in: 2023 IEEE 31st Annual
International Symposium on Field-Programmable Custom Computing Machines (FCCM),
2023, pp. 162–173.'
date_created: 2023-03-30T11:15:40Z
date_updated: 2023-08-02T15:05:42Z
department:
- _id: '27'
- _id: '518'
doi: 10.1109/FCCM57271.2023.00026
external_id:
arxiv:
- '2303.13632'
language:
- iso: eng
main_file_link:
- url: https://ieeexplore.ieee.org/document/10171537
page: 162-173
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom
Computing Machines (FCCM)
quality_controlled: '1'
status: public
title: Computing and Compressing Electron Repulsion Integrals on FPGAs
type: conference
user_id: '75963'
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: '33493'
abstract:
- lang: eng
text: "Electronic structure calculations have been instrumental in providing many\r\nimportant
insights into a range of physical and chemical properties of various\r\nmolecular
and solid-state systems. Their importance to various fields,\r\nincluding materials
science, chemical sciences, computational chemistry and\r\ndevice physics, is
underscored by the large fraction of available public\r\nsupercomputing resources
devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities
to increase simulation numbers, sizes,\r\nand accuracies present themselves. In
order to realize these promises, the\r\ncommunity of electronic structure software
developers will however first have\r\nto tackle a number of challenges pertaining
to the efficient use of new\r\narchitectures that will rely heavily on massive
parallelism and hardware\r\naccelerators. This roadmap provides a broad overview
of the state-of-the-art in\r\nelectronic structure calculations and of the various
new directions being\r\npursued by the community. It covers 14 electronic structure
codes, presenting\r\ntheir current status, their development priorities over the
next five years,\r\nand their plans towards tackling the challenges and leveraging
the\r\nopportunities presented by the advent of exascale computing."
author:
- first_name: Vikram
full_name: Gavini, Vikram
last_name: Gavini
- first_name: Stefano
full_name: Baroni, Stefano
last_name: Baroni
- first_name: Volker
full_name: Blum, Volker
last_name: Blum
- first_name: David R.
full_name: Bowler, David R.
last_name: Bowler
- first_name: Alexander
full_name: Buccheri, Alexander
last_name: Buccheri
- first_name: James R.
full_name: Chelikowsky, James R.
last_name: Chelikowsky
- first_name: Sambit
full_name: Das, Sambit
last_name: Das
- first_name: William
full_name: Dawson, William
last_name: Dawson
- first_name: Pietro
full_name: Delugas, Pietro
last_name: Delugas
- first_name: Mehmet
full_name: Dogan, Mehmet
last_name: Dogan
- first_name: Claudia
full_name: Draxl, Claudia
last_name: Draxl
- first_name: Giulia
full_name: Galli, Giulia
last_name: Galli
- first_name: Luigi
full_name: Genovese, Luigi
last_name: Genovese
- first_name: Paolo
full_name: Giannozzi, Paolo
last_name: Giannozzi
- first_name: Matteo
full_name: Giantomassi, Matteo
last_name: Giantomassi
- first_name: Xavier
full_name: Gonze, Xavier
last_name: Gonze
- first_name: Marco
full_name: Govoni, Marco
last_name: Govoni
- first_name: Andris
full_name: Gulans, Andris
last_name: Gulans
- first_name: François
full_name: Gygi, François
last_name: Gygi
- first_name: John M.
full_name: Herbert, John M.
last_name: Herbert
- first_name: Sebastian
full_name: Kokott, Sebastian
last_name: Kokott
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Kai-Hsin
full_name: Liou, Kai-Hsin
last_name: Liou
- first_name: Tsuyoshi
full_name: Miyazaki, Tsuyoshi
last_name: Miyazaki
- first_name: Phani
full_name: Motamarri, Phani
last_name: Motamarri
- first_name: Ayako
full_name: Nakata, Ayako
last_name: Nakata
- first_name: John E.
full_name: Pask, John E.
last_name: Pask
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Laura E.
full_name: Ratcliff, Laura E.
last_name: Ratcliff
- first_name: Ryan M.
full_name: Richard, Ryan M.
last_name: Richard
- first_name: Mariana
full_name: Rossi, Mariana
last_name: Rossi
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Phanish
full_name: Suryanarayana, Phanish
last_name: Suryanarayana
- first_name: Marc
full_name: Torrent, Marc
last_name: Torrent
- first_name: Lionel
full_name: Truflandier, Lionel
last_name: Truflandier
- first_name: Theresa L.
full_name: Windus, Theresa L.
last_name: Windus
- first_name: Qimen
full_name: Xu, Qimen
last_name: Xu
- first_name: Victor W. -Z.
full_name: Yu, Victor W. -Z.
last_name: Yu
- first_name: Danny
full_name: Perez, Danny
last_name: Perez
citation:
ama: Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in
the Exascale Era. arXiv:220912747. Published online 2022.
apa: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky,
J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese,
L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F.,
… Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era.
In arXiv:2209.12747.
bibtex: '@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et
al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747},
author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David
R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson,
William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }'
chicago: Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander
Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure
Codes in the Exascale Era.” ArXiv:2209.12747, 2022.
ieee: V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale
Era,” arXiv:2209.12747. 2022.
mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale
Era.” ArXiv:2209.12747, 2022.
short: V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky,
S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi,
M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott,
T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl,
L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P.
Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D.
Perez, ArXiv:2209.12747 (2022).
date_created: 2022-09-28T05:25:10Z
date_updated: 2023-07-28T08:03:41Z
department:
- _id: '27'
- _id: '518'
external_id:
arxiv:
- '2209.12747'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2209.12747
status: public
title: Roadmap on Electronic Structure Codes in the Exascale Era
type: preprint
user_id: '24135'
year: '2022'
...
---
_id: '32404'
abstract:
- lang: eng
text: "The CP2K program package, which can be considered as the swiss army knife
of\r\natomistic simulations, is presented with a special emphasis on ab-initio\r\nmolecular
dynamics using the second-generation Car-Parrinello method. After\r\noutlining
current and near-term development efforts with regards to massively\r\nparallel
low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches\r\non how
we plan to take full advantage of future low-precision hardware\r\narchitectures
are introduced. Our focus here is on combining our submatrix\r\nmethod with the
approximate computing paradigm to address the immanent exascale\r\nera."
author:
- 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
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
citation:
ama: Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741.
Published online 2022.
apa: Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road
to exascale. In arXiv:2205.14741.
bibtex: '@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale},
journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade,
Robert and Schütt, Ole}, year={2022} }'
chicago: Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on
the Road to Exascale.” ArXiv:2205.14741, 2022.
ieee: T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,”
arXiv:2205.14741. 2022.
mla: Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741,
2022.
short: T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).
date_created: 2022-07-22T08:14:08Z
date_updated: 2023-08-02T14:55:35Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
external_id:
arxiv:
- '2205.14741'
language:
- iso: eng
main_file_link:
- url: https://arxiv.org/abs/2205.14741
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2205.14741
status: public
title: CP2K on the road to exascale
type: preprint
user_id: '75963'
year: '2022'
...
---
_id: '33226'
abstract:
- lang: eng
text: A parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical
ground-state energy problem on gate-based quantum computers is presented. This
approach is based on the reduced density-matrix functional theory (RDMFT) formulation
of the electronic structure problem. For that purpose, the density-matrix functional
of the full system is decomposed into an indirectly coupled sum of density-matrix
functionals for all its subsystems using the adaptive cluster approximation to
RDMFT. The approximations involved in the decomposition and the adaptive cluster
approximation itself can be systematically converged to the exact result. The
solutions for the density-matrix functionals of the effective subsystems involves
a constrained minimization over many-particle states that are approximated by
parametrized trial states on the quantum computer similarly to the variational
quantum eigensolver. The independence of the density-matrix functionals of the
effective subsystems introduces a new level of parallelization and allows for
the computational treatment of much larger molecules on a quantum computer with
a given qubit count. In addition, for the proposed algorithm techniques are presented
to reduce the qubit count, the number of quantum programs, as well as its depth.
The evaluation of a density-matrix functional as the essential part of our approach
is demonstrated for Hubbard-like systems on IBM quantum computers based on superconducting
transmon qubits.
article_type: original
author:
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Carsten
full_name: Bauer, Carsten
id: '90082'
last_name: Bauer
- first_name: Konstantin
full_name: Tamoev, Konstantin
id: '50177'
last_name: Tamoev
- first_name: Lukas
full_name: Mazur, Lukas
id: '90492'
last_name: Mazur
orcid: ' 0000-0001-6304-7082'
- 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: Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry
on noisy intermediate-scale quantum computers. Phys Rev Research. 2022;4:033160.
doi:10.1103/PhysRevResearch.4.033160
apa: Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., & Kühne, T. (2022).
Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys.
Rev. Research, 4, 033160. https://doi.org/10.1103/PhysRevResearch.4.033160
bibtex: '@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum
chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={10.1103/PhysRevResearch.4.033160},
journal={Phys. Rev. Research}, publisher={American Physical Society}, author={Schade,
Robert and Bauer, Carsten and Tamoev, Konstantin and Mazur, Lukas and Plessl,
Christian and Kühne, Thomas}, year={2022}, pages={033160} }'
chicago: 'Schade, Robert, Carsten Bauer, Konstantin Tamoev, Lukas Mazur, Christian
Plessl, and Thomas Kühne. “Parallel Quantum Chemistry on Noisy Intermediate-Scale
Quantum Computers.” Phys. Rev. Research 4 (2022): 033160. https://doi.org/10.1103/PhysRevResearch.4.033160.'
ieee: 'R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel
quantum chemistry on noisy intermediate-scale quantum computers,” Phys. Rev.
Research, vol. 4, p. 033160, 2022, doi: 10.1103/PhysRevResearch.4.033160.'
mla: Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale
Quantum Computers.” Phys. Rev. Research, vol. 4, American Physical Society,
2022, p. 033160, doi:10.1103/PhysRevResearch.4.033160.
short: R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev.
Research 4 (2022) 033160.
date_created: 2022-08-29T14:07:01Z
date_updated: 2023-08-02T15:04:22Z
department:
- _id: '27'
- _id: '518'
doi: 10.1103/PhysRevResearch.4.033160
intvolume: ' 4'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033160
oa: '1'
page: '033160'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Phys. Rev. Research
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Parallel quantum chemistry on noisy intermediate-scale quantum computers
type: journal_article
user_id: '75963'
volume: 4
year: '2022'
...
---
_id: '46275'
abstract:
- lang: eng
text: "Electronic structure calculations have been instrumental in providing many\r\nimportant
insights into a range of physical and chemical properties of various\r\nmolecular
and solid-state systems. Their importance to various fields,\r\nincluding materials
science, chemical sciences, computational chemistry and\r\ndevice physics, is
underscored by the large fraction of available public\r\nsupercomputing resources
devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities
to increase simulation numbers, sizes,\r\nand accuracies present themselves. In
order to realize these promises, the\r\ncommunity of electronic structure software
developers will however first have\r\nto tackle a number of challenges pertaining
to the efficient use of new\r\narchitectures that will rely heavily on massive
parallelism and hardware\r\naccelerators. This roadmap provides a broad overview
of the state-of-the-art in\r\nelectronic structure calculations and of the various
new directions being\r\npursued by the community. It covers 14 electronic structure
codes, presenting\r\ntheir current status, their development priorities over the
next five years,\r\nand their plans towards tackling the challenges and leveraging
the\r\nopportunities presented by the advent of exascale computing."
author:
- first_name: Vikram
full_name: Gavini, Vikram
last_name: Gavini
- first_name: Stefano
full_name: Baroni, Stefano
last_name: Baroni
- first_name: Volker
full_name: Blum, Volker
last_name: Blum
- first_name: David R.
full_name: Bowler, David R.
last_name: Bowler
- first_name: Alexander
full_name: Buccheri, Alexander
last_name: Buccheri
- first_name: James R.
full_name: Chelikowsky, James R.
last_name: Chelikowsky
- first_name: Sambit
full_name: Das, Sambit
last_name: Das
- first_name: William
full_name: Dawson, William
last_name: Dawson
- first_name: Pietro
full_name: Delugas, Pietro
last_name: Delugas
- first_name: Mehmet
full_name: Dogan, Mehmet
last_name: Dogan
- first_name: Claudia
full_name: Draxl, Claudia
last_name: Draxl
- first_name: Giulia
full_name: Galli, Giulia
last_name: Galli
- first_name: Luigi
full_name: Genovese, Luigi
last_name: Genovese
- first_name: Paolo
full_name: Giannozzi, Paolo
last_name: Giannozzi
- first_name: Matteo
full_name: Giantomassi, Matteo
last_name: Giantomassi
- first_name: Xavier
full_name: Gonze, Xavier
last_name: Gonze
- first_name: Marco
full_name: Govoni, Marco
last_name: Govoni
- first_name: Andris
full_name: Gulans, Andris
last_name: Gulans
- first_name: François
full_name: Gygi, François
last_name: Gygi
- first_name: John M.
full_name: Herbert, John M.
last_name: Herbert
- first_name: Sebastian
full_name: Kokott, Sebastian
last_name: Kokott
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Kai-Hsin
full_name: Liou, Kai-Hsin
last_name: Liou
- first_name: Tsuyoshi
full_name: Miyazaki, Tsuyoshi
last_name: Miyazaki
- first_name: Phani
full_name: Motamarri, Phani
last_name: Motamarri
- first_name: Ayako
full_name: Nakata, Ayako
last_name: Nakata
- first_name: John E.
full_name: Pask, John E.
last_name: Pask
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Laura E.
full_name: Ratcliff, Laura E.
last_name: Ratcliff
- first_name: Ryan M.
full_name: Richard, Ryan M.
last_name: Richard
- first_name: Mariana
full_name: Rossi, Mariana
last_name: Rossi
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Phanish
full_name: Suryanarayana, Phanish
last_name: Suryanarayana
- first_name: Marc
full_name: Torrent, Marc
last_name: Torrent
- first_name: Lionel
full_name: Truflandier, Lionel
last_name: Truflandier
- first_name: Theresa L.
full_name: Windus, Theresa L.
last_name: Windus
- first_name: Qimen
full_name: Xu, Qimen
last_name: Xu
- first_name: Victor W. -Z.
full_name: Yu, Victor W. -Z.
last_name: Yu
- first_name: Danny
full_name: Perez, Danny
last_name: Perez
citation:
ama: Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in
the Exascale Era. arXiv:220912747. Published online 2022.
apa: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky,
J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese,
L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F.,
… Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era.
In arXiv:2209.12747.
bibtex: '@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et
al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747},
author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David
R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson,
William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }'
chicago: Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander
Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure
Codes in the Exascale Era.” ArXiv:2209.12747, 2022.
ieee: V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale
Era,” arXiv:2209.12747. 2022.
mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale
Era.” ArXiv:2209.12747, 2022.
short: V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky,
S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi,
M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott,
T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl,
L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P.
Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D.
Perez, ArXiv:2209.12747 (2022).
date_created: 2023-08-02T14:59:18Z
date_updated: 2023-08-02T15:00:47Z
department:
- _id: '27'
external_id:
arxiv:
- '2209.12747'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2209.12747
status: public
title: Roadmap on Electronic Structure Codes in the Exascale Era
type: preprint
user_id: '75963'
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'
...