---
_id: '63890'
abstract:
- lang: eng
text: The computation of highly contracted electron repulsion integrals (ERIs) is
essential to achieve quantum accuracy in atomistic simulations based on quantum
mechanics. Its growing computational demands make energy efficiency a critical
concern. Recent studies demonstrate FPGAs’ superior performance and energy efficiency
for computing primitive ERIs, but the computation of highly contracted ERIs introduces
significant algorithmic complexity and new design challenges for FPGA acceleration.In
this work, we present SORCERI, the first streaming overlay acceleration for highly
contracted ERI computations on FPGAs. SORCERI introduces a novel streaming Rys
computing unit to calculate roots and weights of Rys polynomials on-chip, and
a streaming contraction unit for the contraction of primitive ERIs. This shifts
the design bottleneck from limited CPU-FPGA communication bandwidth to available
FPGA computation resources. To address practical deployment challenges for a large
number of quartet classes, we design three streaming overlays, together with an
efficient memory transpose optimization, to cover the 21 most commonly used quartet
classes in realistic atomistic simulations. To address the new computation constraints,
we use flexible calculation stages with a free-running streaming architecture
to achieve high DSP utilization and good timing closure.Experiments demonstrate
that SORCERI achieves an average 5.96x, 1.99x, and 1.16x better performance per
watt than libint on a 64-core AMD EPYC 7713 CPU, libintx on an Nvidia A40 GPU,
and SERI, the prior best-performing FPGA design for primitive ERIs. Furthermore,
SORCERI reaches a peak throughput of 44.11 GERIS (109 ERIs per second) that is
1.52x, 1.13x, and 1.93x greater than libint, libintx and SERI, respectively. SORCERI
will be released soon at https://github.com/SFU-HiAccel/SORCERI.
author:
- first_name: Philip
full_name: Stachura, Philip
last_name: Stachura
- 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: Zhenman
full_name: Fang, Zhenman
last_name: Fang
citation:
ama: 'Stachura P, Wu X, Plessl C, Fang Z. SORCERI: Streaming Overlay Acceleration
for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry.
In: Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable
Gate Arrays (FPGA ’26). Association for Computing Machinery; 2026:224-234.
doi:10.1145/3748173.3779198'
apa: 'Stachura, P., Wu, X., Plessl, C., & Fang, Z. (2026). SORCERI: Streaming
Overlay Acceleration for Highly Contracted Electron Repulsion Integral Computations
in Quantum Chemistry. Proceedings of the 2026 ACM/SIGDA International Symposium
on Field Programmable Gate Arrays (FPGA ’26), 224–234. https://doi.org/10.1145/3748173.3779198'
bibtex: '@inproceedings{Stachura_Wu_Plessl_Fang_2026, place={New York, NY, USA},
title={SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron
Repulsion Integral Computations in Quantum Chemistry}, DOI={10.1145/3748173.3779198},
booktitle={Proceedings of the 2026 ACM/SIGDA International Symposium on Field
Programmable Gate Arrays (FPGA ’26)}, publisher={Association for Computing Machinery},
author={Stachura, Philip and Wu, Xin and Plessl, Christian and Fang, Zhenman},
year={2026}, pages={224–234} }'
chicago: 'Stachura, Philip, Xin Wu, Christian Plessl, and Zhenman Fang. “SORCERI:
Streaming Overlay Acceleration for Highly Contracted Electron Repulsion Integral
Computations in Quantum Chemistry.” In Proceedings of the 2026 ACM/SIGDA International
Symposium on Field Programmable Gate Arrays (FPGA ’26), 224–34. New York,
NY, USA: Association for Computing Machinery, 2026. https://doi.org/10.1145/3748173.3779198.'
ieee: 'P. Stachura, X. Wu, C. Plessl, and Z. Fang, “SORCERI: Streaming Overlay Acceleration
for Highly Contracted Electron Repulsion Integral Computations in Quantum Chemistry,”
in Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable
Gate Arrays (FPGA ’26), 2026, pp. 224–234, doi: 10.1145/3748173.3779198.'
mla: 'Stachura, Philip, et al. “SORCERI: Streaming Overlay Acceleration for Highly
Contracted Electron Repulsion Integral Computations in Quantum Chemistry.” Proceedings
of the 2026 ACM/SIGDA International Symposium on Field Programmable Gate Arrays
(FPGA ’26), Association for Computing Machinery, 2026, pp. 224–34, doi:10.1145/3748173.3779198.'
short: 'P. Stachura, X. Wu, C. Plessl, Z. Fang, in: Proceedings of the 2026 ACM/SIGDA
International Symposium on Field Programmable Gate Arrays (FPGA ’26), Association
for Computing Machinery, New York, NY, USA, 2026, pp. 224–234.'
date_created: 2026-02-06T06:43:22Z
date_updated: 2026-02-09T09:16:32Z
department:
- _id: '27'
- _id: '518'
doi: 10.1145/3748173.3779198
keyword:
- electron repulsion integrals
- quantum chemistry
- atomistic simulation
- overlay architecture
- fpga acceleration
language:
- iso: eng
main_file_link:
- url: https://dl.acm.org/doi/10.1145/3748173.3779198
page: 224-234
place: New York, NY, USA
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Proceedings of the 2026 ACM/SIGDA International Symposium on Field Programmable
Gate Arrays (FPGA '26)
publication_identifier:
isbn:
- '9798400720796'
publication_status: published
publisher: Association for Computing Machinery
status: public
title: 'SORCERI: Streaming Overlay Acceleration for Highly Contracted Electron Repulsion
Integral Computations in Quantum Chemistry'
type: conference
user_id: '77439'
year: '2026'
...
---
_id: '65101'
abstract:
- lang: eng
text: Various methods to measure the dynamic behavior of particles require the calculation
of autocorrelation functions. For this purpose, fast multi-tau correlators have
been developed in dedicated hardware, in software, and on FPGAs. However, for
methods such as X-ray Photon Correlation Spectroscopy (XPCS), which requires to
calculate the autocorrelation function independently for hundreds of thousands
to millions of pixels from high-resolution detectors, current approaches rely
on offline processing after data acquisition. Moreover, the internal pipeline
state of so many independent correlators is far too large to keep it on-chip.
In this work, we propose a design approach on FPGAs, where pipeline contexts are
stored in off-chip HBM memory. Each compute unit iteratively loads the state for
a single pixel, processes a short time series for this pixel, and afterwards writes
back the context in a dataflow pipeline. We have implemented the required compute
kernels with Vitis HLS and analyze resulting designs on an Alveo U280 card. The
design achieves the expected performance and for the first time provides sufficient
throughput for current high-end detectors used in XPCS.
author:
- first_name: Abdul Rehman
full_name: Tareen, Abdul Rehman
id: '76938'
last_name: Tareen
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
citation:
ama: 'Tareen AR, Plessl C, Kenter T. Fast Multi-Tau Correlators on FPGA with Context
Switching From and to High- Bandwidth Memory. In: 2025 International Conference
on Field Programmable Technology (ICFPT). IEEE; 2026. doi:10.1109/icfpt67023.2025.00027'
apa: Tareen, A. R., Plessl, C., & Kenter, T. (2026). Fast Multi-Tau Correlators
on FPGA with Context Switching From and to High- Bandwidth Memory. 2025 International
Conference on Field Programmable Technology (ICFPT). https://doi.org/10.1109/icfpt67023.2025.00027
bibtex: '@inproceedings{Tareen_Plessl_Kenter_2026, title={Fast Multi-Tau Correlators
on FPGA with Context Switching From and to High- Bandwidth Memory}, DOI={10.1109/icfpt67023.2025.00027},
booktitle={2025 International Conference on Field Programmable Technology (ICFPT)},
publisher={IEEE}, author={Tareen, Abdul Rehman and Plessl, Christian and Kenter,
Tobias}, year={2026} }'
chicago: Tareen, Abdul Rehman, Christian Plessl, and Tobias Kenter. “Fast Multi-Tau
Correlators on FPGA with Context Switching From and to High- Bandwidth Memory.”
In 2025 International Conference on Field Programmable Technology (ICFPT).
IEEE, 2026. https://doi.org/10.1109/icfpt67023.2025.00027.
ieee: 'A. R. Tareen, C. Plessl, and T. Kenter, “Fast Multi-Tau Correlators on FPGA
with Context Switching From and to High- Bandwidth Memory,” 2026, doi: 10.1109/icfpt67023.2025.00027.'
mla: Tareen, Abdul Rehman, et al. “Fast Multi-Tau Correlators on FPGA with Context
Switching From and to High- Bandwidth Memory.” 2025 International Conference
on Field Programmable Technology (ICFPT), IEEE, 2026, doi:10.1109/icfpt67023.2025.00027.
short: 'A.R. Tareen, C. Plessl, T. Kenter, in: 2025 International Conference on
Field Programmable Technology (ICFPT), IEEE, 2026.'
date_created: 2026-03-24T09:02:22Z
date_updated: 2026-03-24T09:04:31Z
department:
- _id: '27'
- _id: '518'
doi: 10.1109/icfpt67023.2025.00027
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 2025 International Conference on Field Programmable Technology (ICFPT)
publication_status: published
publisher: IEEE
status: public
title: Fast Multi-Tau Correlators on FPGA with Context Switching From and to High-
Bandwidth Memory
type: conference
user_id: '3145'
year: '2026'
...
---
_id: '65267'
author:
- first_name: Viola
full_name: Hollenhorst, Viola
id: '50519'
last_name: Hollenhorst
- first_name: Julia
full_name: Riese, Julia
id: '101499'
last_name: Riese
orcid: 0000-0002-3053-0534
- first_name: Eugeny Y.
full_name: Kenig, Eugeny Y.
id: '665'
last_name: Kenig
citation:
ama: 'Hollenhorst V, Riese J, Kenig EY. Investigation of Surface Roughness Effects
on Flow Patterns and Thermal Performance in Additively Manufactured Channels.
In: ; 2026.'
apa: Hollenhorst, V., Riese, J., & Kenig, E. Y. (2026). Investigation of
Surface Roughness Effects on Flow Patterns and Thermal Performance in Additively
Manufactured Channels. Annual Meeting of the DECHEMA/VDI Specialist Groups
Fluid Separations and Heat & Mass Transfer, Luzern, Schweiz.
bibtex: '@inproceedings{Hollenhorst_Riese_Kenig_2026, title={Investigation of Surface
Roughness Effects on Flow Patterns and Thermal Performance in Additively Manufactured
Channels}, author={Hollenhorst, Viola and Riese, Julia and Kenig, Eugeny Y.},
year={2026} }'
chicago: Hollenhorst, Viola, Julia Riese, and Eugeny Y. Kenig. “Investigation of
Surface Roughness Effects on Flow Patterns and Thermal Performance in Additively
Manufactured Channels,” 2026.
ieee: V. Hollenhorst, J. Riese, and E. Y. Kenig, “Investigation of Surface Roughness
Effects on Flow Patterns and Thermal Performance in Additively Manufactured Channels,”
presented at the Annual Meeting of the DECHEMA/VDI Specialist Groups Fluid Separations
and Heat & Mass Transfer, Luzern, Schweiz, 2026.
mla: Hollenhorst, Viola, et al. Investigation of Surface Roughness Effects on
Flow Patterns and Thermal Performance in Additively Manufactured Channels.
2026.
short: 'V. Hollenhorst, J. Riese, E.Y. Kenig, in: 2026.'
conference:
end_date: 2026-03-11
location: Luzern, Schweiz
name: Annual Meeting of the DECHEMA/VDI Specialist Groups Fluid Separations and
Heat & Mass Transfer
start_date: 2026-03-09
date_created: 2026-04-01T06:44:05Z
date_updated: 2026-04-01T06:56:44Z
department:
- _id: '9'
- _id: '831'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
status: public
title: Investigation of Surface Roughness Effects on Flow Patterns and Thermal Performance
in Additively Manufactured Channels
type: conference_abstract
user_id: '50519'
year: '2026'
...
---
_id: '65435'
article_type: original
author:
- first_name: Deekshith Reddy
full_name: Devulapally, Deekshith Reddy
id: '76837'
last_name: Devulapally
- first_name: Thomas
full_name: Tröster, Thomas
id: '553'
last_name: Tröster
citation:
ama: Devulapally DR, Tröster T. Improving the load-bearing capacity of clinched
joints through cavity filling with structural epoxy adhesive. Discover Mechanical
Engineering. 2026;5. doi:https://doi.org/10.1007/s44245-026-00223-w
apa: Devulapally, D. R., & Tröster, T. (2026). Improving the load-bearing capacity
of clinched joints through cavity filling with structural epoxy adhesive. Discover
Mechanical Engineering, 5. https://doi.org/10.1007/s44245-026-00223-w
bibtex: '@article{Devulapally_Tröster_2026, title={Improving the load-bearing capacity
of clinched joints through cavity filling with structural epoxy adhesive.}, volume={5},
DOI={https://doi.org/10.1007/s44245-026-00223-w},
journal={Discover Mechanical Engineering}, publisher={Springer Nature}, author={Devulapally,
Deekshith Reddy and Tröster, Thomas}, year={2026} }'
chicago: Devulapally, Deekshith Reddy, and Thomas Tröster. “Improving the Load-Bearing
Capacity of Clinched Joints through Cavity Filling with Structural Epoxy Adhesive.”
Discover Mechanical Engineering 5 (2026). https://doi.org/10.1007/s44245-026-00223-w.
ieee: 'D. R. Devulapally and T. Tröster, “Improving the load-bearing capacity of
clinched joints through cavity filling with structural epoxy adhesive.,” Discover
Mechanical Engineering, vol. 5, 2026, doi: https://doi.org/10.1007/s44245-026-00223-w.'
mla: Devulapally, Deekshith Reddy, and Thomas Tröster. “Improving the Load-Bearing
Capacity of Clinched Joints through Cavity Filling with Structural Epoxy Adhesive.”
Discover Mechanical Engineering, vol. 5, Springer Nature, 2026, doi:https://doi.org/10.1007/s44245-026-00223-w.
short: D.R. Devulapally, T. Tröster, Discover Mechanical Engineering 5 (2026).
date_created: 2026-04-14T13:05:24Z
date_updated: 2026-04-14T13:07:17Z
department:
- _id: '149'
doi: https://doi.org/10.1007/s44245-026-00223-w
intvolume: ' 5'
language:
- iso: eng
project:
- _id: '140'
name: TRR 285 - Subproject B01
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '130'
name: 'TRR 285: Methodenentwicklung zur mechanischen Fügbarkeit in wandlungsfähigen
Prozessketten'
publication: Discover Mechanical Engineering
publication_status: published
publisher: Springer Nature
status: public
title: Improving the load-bearing capacity of clinched joints through cavity filling
with structural epoxy adhesive.
type: journal_article
user_id: '76837'
volume: 5
year: '2026'
...
---
_id: '61152'
abstract:
- lang: eng
text: While neural network quantization effectively reduces the cost of matrix multiplications,
aggressive quantization can expose non-matrix-multiply operations as significant
performance and resource bottlenecks on embedded systems. Addressing such bottlenecks
requires a comprehensive approach to tailoring the precision across operations
in the inference computation. To this end, we introduce scaled-integer range analysis
(SIRA), a static analysis technique employing interval arithmetic to determine
the range, scale, and bias for tensors in quantized neural networks. We show how
this information can be exploited to reduce the resource footprint of FPGA dataflow
neural network accelerators via tailored bitwidth adaptation for accumulators
and downstream operations, aggregation of scales and biases, and conversion of
consecutive elementwise operations to thresholding operations. We integrate SIRA-driven
optimizations into the open-source FINN framework, then evaluate their effectiveness
across a range of quantized neural network workloads and compare implementation
alternatives for non-matrix-multiply operations. We demonstrate an average reduction
of 17\% for LUTs, 66\% for DSPs, and 22\% for accumulator bitwidths with SIRA
optimizations, providing detailed benchmark analysis and analytical models to
guide the implementation style for non-matrix layers. Finally, we open-source
SIRA to facilitate community exploration of its benefits across various applications
and hardware platforms.
author:
- first_name: Yaman
full_name: Umuroglu, Yaman
last_name: Umuroglu
- first_name: Christoph
full_name: Berganski, Christoph
id: '98854'
last_name: Berganski
- first_name: Felix
full_name: Jentzsch, Felix
id: '55631'
last_name: Jentzsch
orcid: 0000-0003-4987-5708
- first_name: Michal
full_name: Danilowicz, Michal
last_name: Danilowicz
- first_name: Tomasz
full_name: Kryjak, Tomasz
last_name: Kryjak
- first_name: Charalampos
full_name: Bezaitis, Charalampos
last_name: Bezaitis
- first_name: Magnus
full_name: Sjalander, Magnus
last_name: Sjalander
- first_name: Ian
full_name: Colbert, Ian
last_name: Colbert
- first_name: Thomas
full_name: Preusser, Thomas
last_name: Preusser
- first_name: Jakoba
full_name: Petri-Koenig, Jakoba
last_name: Petri-Koenig
- first_name: Michaela
full_name: Blott, Michaela
last_name: Blott
citation:
ama: 'Umuroglu Y, Berganski C, Jentzsch F, et al. SIRA: Scaled-Integer Range Analysis
for Optimizing FPGA Dataflow Neural Network Accelerators. ACM Transactions
on Reconfigurable Technology and Systems. doi:10.1145/3807510'
apa: 'Umuroglu, Y., Berganski, C., Jentzsch, F., Danilowicz, M., Kryjak, T., Bezaitis,
C., Sjalander, M., Colbert, I., Preusser, T., Petri-Koenig, J., & Blott, M.
(n.d.). SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural
Network Accelerators. ACM Transactions on Reconfigurable Technology and Systems.
https://doi.org/10.1145/3807510'
bibtex: '@article{Umuroglu_Berganski_Jentzsch_Danilowicz_Kryjak_Bezaitis_Sjalander_Colbert_Preusser_Petri-Koenig_et
al., title={SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural
Network Accelerators}, DOI={10.1145/3807510},
journal={ACM Transactions on Reconfigurable Technology and Systems}, author={Umuroglu,
Yaman and Berganski, Christoph and Jentzsch, Felix and Danilowicz, Michal and
Kryjak, Tomasz and Bezaitis, Charalampos and Sjalander, Magnus and Colbert, Ian
and Preusser, Thomas and Petri-Koenig, Jakoba and et al.} }'
chicago: 'Umuroglu, Yaman, Christoph Berganski, Felix Jentzsch, Michal Danilowicz,
Tomasz Kryjak, Charalampos Bezaitis, Magnus Sjalander, et al. “SIRA: Scaled-Integer
Range Analysis for Optimizing FPGA Dataflow Neural Network Accelerators.” ACM
Transactions on Reconfigurable Technology and Systems, n.d. https://doi.org/10.1145/3807510.'
ieee: 'Y. Umuroglu et al., “SIRA: Scaled-Integer Range Analysis for Optimizing
FPGA Dataflow Neural Network Accelerators,” ACM Transactions on Reconfigurable
Technology and Systems, doi: 10.1145/3807510.'
mla: 'Umuroglu, Yaman, et al. “SIRA: Scaled-Integer Range Analysis for Optimizing
FPGA Dataflow Neural Network Accelerators.” ACM Transactions on Reconfigurable
Technology and Systems, doi:10.1145/3807510.'
short: Y. Umuroglu, C. Berganski, F. Jentzsch, M. Danilowicz, T. Kryjak, C. Bezaitis,
M. Sjalander, I. Colbert, T. Preusser, J. Petri-Koenig, M. Blott, ACM Transactions
on Reconfigurable Technology and Systems (n.d.).
date_created: 2025-09-08T14:10:39Z
date_updated: 2026-04-27T14:13:50Z
department:
- _id: '78'
doi: 10.1145/3807510
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACM Transactions on Reconfigurable Technology and Systems
publication_identifier:
issn:
- 1936-7406
publication_status: submitted
status: public
title: 'SIRA: Scaled-Integer Range Analysis for Optimizing FPGA Dataflow Neural Network
Accelerators'
type: journal_article
user_id: '55631'
year: '2026'
...
---
_id: '65501'
author:
- first_name: Lukas
full_name: Stasytis, Lukas
last_name: Stasytis
- first_name: Felix
full_name: Jentzsch, Felix
id: '55631'
last_name: Jentzsch
orcid: 0000-0003-4987-5708
- first_name: Thomas
full_name: Preusser, Thomas
last_name: Preusser
- first_name: Yaman
full_name: Umuroglu, Yaman
last_name: Umuroglu
- first_name: Jakoba
full_name: Petri-Koenig, Jakoba
last_name: Petri-Koenig
- first_name: Zsolt
full_name: István, Zsolt
last_name: István
citation:
ama: 'Stasytis L, Jentzsch F, Preusser T, Umuroglu Y, Petri-Koenig J, István Z.
Heuristic & Expert-Guided Buffer Sizing for Neural Network Inference Applications
on FPGAs. In: 2025 International Conference on Field Programmable Technology
(ICFPT). IEEE; 2026. doi:10.1109/icfpt67023.2025.00032'
apa: Stasytis, L., Jentzsch, F., Preusser, T., Umuroglu, Y., Petri-Koenig, J., &
István, Z. (2026). Heuristic & Expert-Guided Buffer Sizing for Neural
Network Inference Applications on FPGAs. 2025 International Conference on Field
Programmable Technology (ICFPT). https://doi.org/10.1109/icfpt67023.2025.00032
bibtex: '@inproceedings{Stasytis_Jentzsch_Preusser_Umuroglu_Petri-Koenig_István_2026,
title={Heuristic & Expert-Guided Buffer Sizing for Neural Network Inference
Applications on FPGAs}, DOI={10.1109/icfpt67023.2025.00032},
booktitle={2025 International Conference on Field Programmable Technology (ICFPT)},
publisher={IEEE}, author={Stasytis, Lukas and Jentzsch, Felix and Preusser, Thomas
and Umuroglu, Yaman and Petri-Koenig, Jakoba and István, Zsolt}, year={2026} }'
chicago: Stasytis, Lukas, Felix Jentzsch, Thomas Preusser, Yaman Umuroglu, Jakoba
Petri-Koenig, and Zsolt István. “Heuristic & Expert-Guided Buffer Sizing
for Neural Network Inference Applications on FPGAs.” In 2025 International
Conference on Field Programmable Technology (ICFPT). IEEE, 2026. https://doi.org/10.1109/icfpt67023.2025.00032.
ieee: 'L. Stasytis, F. Jentzsch, T. Preusser, Y. Umuroglu, J. Petri-Koenig, and
Z. István, “Heuristic & Expert-Guided Buffer Sizing for Neural Network
Inference Applications on FPGAs,” 2026, doi: 10.1109/icfpt67023.2025.00032.'
mla: Stasytis, Lukas, et al. “Heuristic & Expert-Guided Buffer Sizing for
Neural Network Inference Applications on FPGAs.” 2025 International Conference
on Field Programmable Technology (ICFPT), IEEE, 2026, doi:10.1109/icfpt67023.2025.00032.
short: 'L. Stasytis, F. Jentzsch, T. Preusser, Y. Umuroglu, J. Petri-Koenig, Z.
István, in: 2025 International Conference on Field Programmable Technology (ICFPT),
IEEE, 2026.'
date_created: 2026-04-27T14:24:25Z
date_updated: 2026-04-27T14:25:51Z
department:
- _id: '78'
doi: 10.1109/icfpt67023.2025.00032
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 2025 International Conference on Field Programmable Technology (ICFPT)
publication_status: published
publisher: IEEE
status: public
title: Heuristic & Expert-Guided Buffer Sizing for Neural Network Inference Applications
on FPGAs
type: conference
user_id: '55631'
year: '2026'
...
---
_id: '65500'
author:
- first_name: Felix
full_name: Jentzsch, Felix
id: '55631'
last_name: Jentzsch
orcid: 0000-0003-4987-5708
- first_name: Marco
full_name: Platzner, Marco
id: '398'
last_name: Platzner
citation:
ama: 'Jentzsch F, Platzner M. Empirical QoR Estimation Flow for Fast Design Space
Exploration of DNN Dataflow Accelerators. In: 2025 International Conference
on Field Programmable Technology (ICFPT). IEEE; 2026. doi:10.1109/icfpt67023.2025.00044'
apa: Jentzsch, F., & Platzner, M. (2026). Empirical QoR Estimation Flow for
Fast Design Space Exploration of DNN Dataflow Accelerators. 2025 International
Conference on Field Programmable Technology (ICFPT). https://doi.org/10.1109/icfpt67023.2025.00044
bibtex: '@inproceedings{Jentzsch_Platzner_2026, title={Empirical QoR Estimation
Flow for Fast Design Space Exploration of DNN Dataflow Accelerators}, DOI={10.1109/icfpt67023.2025.00044},
booktitle={2025 International Conference on Field Programmable Technology (ICFPT)},
publisher={IEEE}, author={Jentzsch, Felix and Platzner, Marco}, year={2026} }'
chicago: Jentzsch, Felix, and Marco Platzner. “Empirical QoR Estimation Flow for
Fast Design Space Exploration of DNN Dataflow Accelerators.” In 2025 International
Conference on Field Programmable Technology (ICFPT). IEEE, 2026. https://doi.org/10.1109/icfpt67023.2025.00044.
ieee: 'F. Jentzsch and M. Platzner, “Empirical QoR Estimation Flow for Fast Design
Space Exploration of DNN Dataflow Accelerators,” 2026, doi: 10.1109/icfpt67023.2025.00044.'
mla: Jentzsch, Felix, and Marco Platzner. “Empirical QoR Estimation Flow for Fast
Design Space Exploration of DNN Dataflow Accelerators.” 2025 International
Conference on Field Programmable Technology (ICFPT), IEEE, 2026, doi:10.1109/icfpt67023.2025.00044.
short: 'F. Jentzsch, M. Platzner, in: 2025 International Conference on Field Programmable
Technology (ICFPT), IEEE, 2026.'
date_created: 2026-04-27T14:22:50Z
date_updated: 2026-04-27T14:26:01Z
department:
- _id: '78'
doi: 10.1109/icfpt67023.2025.00044
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 2025 International Conference on Field Programmable Technology (ICFPT)
publication_status: published
publisher: IEEE
status: public
title: Empirical QoR Estimation Flow for Fast Design Space Exploration of DNN Dataflow
Accelerators
type: conference
user_id: '55631'
year: '2026'
...
---
_id: '65483'
abstract:
- lang: eng
text: Clinched joints with non-rotationally symmetric geometries exhibit
orientation-dependent mechanical behavior that is commonly neglected in structural-scale
simulations. Reuleaux triangle shaped clinched joints, in particular, show pronounced
in-plane anisotropy depending on their orientation. While such effects have been
studied at joint and specimen scale, their relevance at the structural level remains
largely unexplored. In this work, the influence of joint orientation on the bending
response of a joined structure is investigated using numerical simulations. A
simplified joint replacement model based on the *CONSTRAINED_SPR2 point-connector
formulation in LS-DYNA is employed, with parameters calibrated from previously
obtained experimental force displacement data. A hat shaped profile structure
subjected to three-point bending is analyzed in a parametric study considering
variations in joint orientation, joint spacing, and profile geometry. The results
show that joint orientation has little influence during the initial deformation
phase but becomes increasingly significant at larger displacements, where joint
behavior governs load transfer. Orientation dependent effects are found to influence
the global force displacement response and local load redistribution among joints,
with magnitudes comparable to those induced by changes in joint spacing and structural
geometry. The findings confirm that joint orientation effects remain relevant
at the structural level and should be considered in the design of structures assembled
using non-rotationally symmetric clinched joints.
author:
- first_name: Deekshith Reddy
full_name: Devulapally, Deekshith Reddy
last_name: Devulapally
- first_name: Thomas
full_name: Tröster, Thomas
last_name: Tröster
citation:
ama: 'Devulapally DR, Tröster T. A Numerical Study on the Mutual Influence of Joint
Orientation and Component Geometry in Non-Rotationally Symmetric Clinched Joints.
In: Materials Science Forum. Vol 1185. Trans Tech Publications, Ltd.; 2026:161-169.
doi:10.4028/p-0tiihi'
apa: Devulapally, D. R., & Tröster, T. (2026). A Numerical Study on the Mutual
Influence of Joint Orientation and Component Geometry in Non-Rotationally Symmetric
Clinched Joints. Materials Science Forum, 1185, 161–169. https://doi.org/10.4028/p-0tiihi
bibtex: '@inproceedings{Devulapally_Tröster_2026, title={A Numerical Study on the
Mutual Influence of Joint Orientation and Component Geometry in Non-Rotationally
Symmetric Clinched Joints}, volume={1185}, DOI={10.4028/p-0tiihi},
booktitle={Materials Science Forum}, publisher={Trans Tech Publications, Ltd.},
author={Devulapally, Deekshith Reddy and Tröster, Thomas}, year={2026}, pages={161–169}
}'
chicago: Devulapally, Deekshith Reddy, and Thomas Tröster. “A Numerical Study on
the Mutual Influence of Joint Orientation and Component Geometry in Non-Rotationally
Symmetric Clinched Joints.” In Materials Science Forum, 1185:161–69. Trans
Tech Publications, Ltd., 2026. https://doi.org/10.4028/p-0tiihi.
ieee: 'D. R. Devulapally and T. Tröster, “A Numerical Study on the Mutual Influence
of Joint Orientation and Component Geometry in Non-Rotationally Symmetric Clinched
Joints,” in Materials Science Forum, 2026, vol. 1185, pp. 161–169, doi:
10.4028/p-0tiihi.'
mla: Devulapally, Deekshith Reddy, and Thomas Tröster. “A Numerical Study on the
Mutual Influence of Joint Orientation and Component Geometry in Non-Rotationally
Symmetric Clinched Joints.” Materials Science Forum, vol. 1185, Trans Tech
Publications, Ltd., 2026, pp. 161–69, doi:10.4028/p-0tiihi.
short: 'D.R. Devulapally, T. Tröster, in: Materials Science Forum, Trans Tech Publications,
Ltd., 2026, pp. 161–169.'
date_created: 2026-04-22T08:19:27Z
date_updated: 2026-05-12T14:06:08Z
department:
- _id: '149'
- _id: '321'
- _id: '9'
doi: 10.4028/p-0tiihi
intvolume: ' 1185'
language:
- iso: eng
page: 161-169
project:
- _id: '130'
name: 'TRR 285: Methodenentwicklung zur mechanischen Fügbarkeit in wandlungsfähigen
Prozessketten'
- _id: '140'
name: TRR 285 - Subproject B01
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Materials Science Forum
publication_identifier:
issn:
- 1662-9752
publication_status: published
publisher: Trans Tech Publications, Ltd.
status: public
title: A Numerical Study on the Mutual Influence of Joint Orientation and Component
Geometry in Non-Rotationally Symmetric Clinched Joints
type: conference
user_id: '76837'
volume: 1185
year: '2026'
...
---
_id: '65606'
abstract:
- lang: eng
text: Sound capture by microphone arrays opens the possibility to exploit spatial,
in addition to spectral, information for diarization and signal enhancement, two
important tasks in meeting transcription. However, there is no one-to-one mapping
of positions in space to speakers if speakers move. Here, we address this by proposing
a novel joint spatial and spectral mixture model, whose two submodels are loosely
coupled by modeling the relationship between speaker and position index probabilistically.
Thus, spatial and spectral information can be jointly exploited, while at the
same time allowing for speakers speaking from different positions. Experiments
on the LibriCSS data set with simulated speaker position changes show great improvements
over tightly coupled subsystems.
author:
- first_name: Adrian Tobias
full_name: Meise, Adrian Tobias
id: '79268'
last_name: Meise
- first_name: Tobias
full_name: Cord-Landwehr, Tobias
id: '44393'
last_name: Cord-Landwehr
- first_name: Christoph
full_name: Boeddeker, Christoph
id: '40767'
last_name: Boeddeker
- first_name: Marc
full_name: Delcroix, Marc
last_name: Delcroix
- first_name: Tomohiro
full_name: Nakatani, Tomohiro
last_name: Nakatani
- first_name: Reinhold
full_name: Haeb-Umbach, Reinhold
id: '242'
last_name: Haeb-Umbach
citation:
ama: 'Meise AT, Cord-Landwehr T, Boeddeker C, Delcroix M, Nakatani T, Haeb-Umbach
R. Loose Coupling of Spectral and Spatial Models for Multi-Channel Diarization
and Enhancement of Meetings in Dynamic Environments. In: ICASSP 2026 - 2026
IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP).
IEEE; 2026. doi:10.1109/icassp55912.2026.11463540'
apa: Meise, A. T., Cord-Landwehr, T., Boeddeker, C., Delcroix, M., Nakatani, T.,
& Haeb-Umbach, R. (2026). Loose Coupling of Spectral and Spatial Models for
Multi-Channel Diarization and Enhancement of Meetings in Dynamic Environments.
ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal
Processing (ICASSP). 2026 IEEE International Conference on Acoustics, Speech
and Signal Processing (ICASSP) , Barcelona. https://doi.org/10.1109/icassp55912.2026.11463540
bibtex: '@inproceedings{Meise_Cord-Landwehr_Boeddeker_Delcroix_Nakatani_Haeb-Umbach_2026,
title={Loose Coupling of Spectral and Spatial Models for Multi-Channel Diarization
and Enhancement of Meetings in Dynamic Environments}, DOI={10.1109/icassp55912.2026.11463540},
booktitle={ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech
and Signal Processing (ICASSP)}, publisher={IEEE}, author={Meise, Adrian Tobias
and Cord-Landwehr, Tobias and Boeddeker, Christoph and Delcroix, Marc and Nakatani,
Tomohiro and Haeb-Umbach, Reinhold}, year={2026} }'
chicago: Meise, Adrian Tobias, Tobias Cord-Landwehr, Christoph Boeddeker, Marc Delcroix,
Tomohiro Nakatani, and Reinhold Haeb-Umbach. “Loose Coupling of Spectral and Spatial
Models for Multi-Channel Diarization and Enhancement of Meetings in Dynamic Environments.”
In ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and
Signal Processing (ICASSP). IEEE, 2026. https://doi.org/10.1109/icassp55912.2026.11463540.
ieee: 'A. T. Meise, T. Cord-Landwehr, C. Boeddeker, M. Delcroix, T. Nakatani, and
R. Haeb-Umbach, “Loose Coupling of Spectral and Spatial Models for Multi-Channel
Diarization and Enhancement of Meetings in Dynamic Environments,” presented at
the 2026 IEEE International Conference on Acoustics, Speech and Signal Processing
(ICASSP) , Barcelona, 2026, doi: 10.1109/icassp55912.2026.11463540.'
mla: Meise, Adrian Tobias, et al. “Loose Coupling of Spectral and Spatial Models
for Multi-Channel Diarization and Enhancement of Meetings in Dynamic Environments.”
ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech and Signal
Processing (ICASSP), IEEE, 2026, doi:10.1109/icassp55912.2026.11463540.
short: 'A.T. Meise, T. Cord-Landwehr, C. Boeddeker, M. Delcroix, T. Nakatani, R.
Haeb-Umbach, in: ICASSP 2026 - 2026 IEEE International Conference on Acoustics,
Speech and Signal Processing (ICASSP), IEEE, 2026.'
conference:
location: Barcelona
name: ' 2026 IEEE International Conference on Acoustics, Speech and Signal Processing
(ICASSP) '
date_created: 2026-05-11T14:20:48Z
date_updated: 2026-05-15T08:17:25Z
department:
- _id: '54'
- _id: '1063'
doi: 10.1109/icassp55912.2026.11463540
external_id:
arxiv:
- https://arxiv.org/abs/2601.16077
keyword:
- mixture models
- meeting processing
- diarization
- source separation
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://arxiv.org/pdf/2601.16077
oa: '1'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ICASSP 2026 - 2026 IEEE International Conference on Acoustics, Speech
and Signal Processing (ICASSP)
publisher: IEEE
status: public
title: Loose Coupling of Spectral and Spatial Models for Multi-Channel Diarization
and Enhancement of Meetings in Dynamic Environments
type: conference
user_id: '79268'
year: '2026'
...
---
_id: '65629'
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-Sophia
full_name: Hehn, Anna-Sophia
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 V.
full_name: Rybkin, Vladimir V.
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.
The Journal of Physical Chemistry B. 2026;130(4):1237-1310. doi:10.1021/acs.jpcb.5c05851
apa: Iannuzzi, M., Wilhelm, J., Stein, F., Bussy, A., Elgabarty, H., Golze, D.,
Hehn, A.-S., Graml, M., Marek, S., Gökmen, B. S., Schran, C., Forbert, H., Khaliullin,
R. Z., Kozhevnikov, A., Taillefumier, M., Meli, R., Rybkin, V. V., Brehm, M.,
Schade, R., … Kühne, T. D. (2026). The CP2K Program Package Made Simple. The
Journal of Physical Chemistry B, 130(4), 1237–1310. https://doi.org/10.1021/acs.jpcb.5c05851
bibtex: '@article{Iannuzzi_Wilhelm_Stein_Bussy_Elgabarty_Golze_Hehn_Graml_Marek_Gökmen_et
al._2026, title={The CP2K Program Package Made Simple}, volume={130}, DOI={10.1021/acs.jpcb.5c05851},
number={4}, journal={The Journal of Physical Chemistry B}, publisher={American
Chemical Society (ACS)}, author={Iannuzzi, Marcella and Wilhelm, Jan and Stein,
Frederick and Bussy, Augustin and Elgabarty, Hossam and Golze, Dorothea and Hehn,
Anna-Sophia and Graml, Maximilian and Marek, Stepan and Gökmen, Beliz Sertcan
and et al.}, year={2026}, pages={1237–1310} }'
chicago: 'Iannuzzi, Marcella, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam
Elgabarty, Dorothea Golze, Anna-Sophia Hehn, et al. “The CP2K Program Package
Made Simple.” The Journal of Physical Chemistry B 130, no. 4 (2026): 1237–1310.
https://doi.org/10.1021/acs.jpcb.5c05851.'
ieee: 'M. Iannuzzi et al., “The CP2K Program Package Made Simple,” The
Journal of Physical Chemistry B, vol. 130, no. 4, pp. 1237–1310, 2026, doi:
10.1021/acs.jpcb.5c05851.'
mla: Iannuzzi, Marcella, et al. “The CP2K Program Package Made Simple.” The Journal
of Physical Chemistry B, vol. 130, no. 4, American Chemical Society (ACS),
2026, pp. 1237–310, doi:10.1021/acs.jpcb.5c05851.
short: M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A.-S.
Hehn, M. Graml, S. Marek, B.S. Gökmen, C. Schran, H. Forbert, R.Z. Khaliullin,
A. Kozhevnikov, M. Taillefumier, R. Meli, V.V. Rybkin, M. Brehm, R. Schade, O.
Schütt, J.V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter,
T.D. Kühne, The Journal of Physical Chemistry B 130 (2026) 1237–1310.
date_created: 2026-05-16T14:03:25Z
date_updated: 2026-05-16T14:04:23Z
department:
- _id: '27'
doi: 10.1021/acs.jpcb.5c05851
intvolume: ' 130'
issue: '4'
language:
- iso: eng
page: 1237-1310
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry B
publication_identifier:
issn:
- 1520-6106
- 1520-5207
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: The CP2K Program Package Made Simple
type: journal_article
user_id: '75963'
volume: 130
year: '2026'
...
---
_id: '66553'
abstract:
- lang: eng
text: Stimulated by the renewed interest and recent developments in semiempirical
quantum chemical (SQC) methods for noncovalent interactions, we examine the properties
of liquid water under ambient conditions by means of molecular dynamics (MD) simulations,
both with the conventional neglect of diatomic differential overlap-type methods,
e.g., AM1 and PM6, and with DFTB-type (density-functional tight-binding) methods,
e.g., DFTB2 and GFN-xTB (Geometry-Frequency-Noncovalent eXtended Tight-Binding).
Besides the original parameter sets, some specifically reparameterized SQC methods
(denoted as AM1-W, PM6-fm, and DFTB2-iBi) targeting various smaller water systems
ranging from molecular clusters to bulk are considered as well. The quality of
these different SQC methods for describing liquid water properties under ambient
conditions is assessed by comparison with well-established experimental data and
also with BLYP-D3 density functional theory-based ab initio MD simulations. Our
analyses reveal that static and dynamic properties of bulk water are poorly described
by all considered SQC methods with the original parameters, regardless of the
underlying theoretical models, with most of the methods suffering from too weak
hydrogen bonds and hence predicting a far too fluid water with highly distorted
hydrogen bond kinetics. Meanwhile, the reparameterized force-matched PM6-fm method
is shown to be able to quantitatively reproduce the static and dynamic features
of liquid water and thus can be used as a computationally efficient alternative
to electronic structure-based MD simulations for liquid water that requires extended
length and time scales. DFTB2-iBi predicts a slightly overstructured water with
reduced fluidity, whereas AM1-W gives an amorphous ice-like structure for water
under ambient conditions.
article_number: '034124'
author:
- first_name: Xin
full_name: Wu, Xin
id: '77439'
last_name: Wu
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Vahideh
full_name: Alizadeh, Vahideh
last_name: Alizadeh
- first_name: Andrés
full_name: Henao, Andrés
last_name: Henao
- first_name: Frederik
full_name: Zysk, Frederik
last_name: Zysk
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Sebastian
full_name: Ehlert, Sebastian
last_name: Ehlert
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Wu X, Elgabarty H, Alizadeh V, et al. Benchmarking semiempirical quantum chemical
methods on liquid water. The Journal of Chemical Physics. 2026;165(3).
doi:10.1063/5.0343753
apa: Wu, X., Elgabarty, H., Alizadeh, V., Henao, A., Zysk, F., Plessl, C., Ehlert,
S., Hutter, J., & Kühne, T. D. (2026). Benchmarking semiempirical quantum
chemical methods on liquid water. The Journal of Chemical Physics, 165(3),
Article 034124. https://doi.org/10.1063/5.0343753
bibtex: '@article{Wu_Elgabarty_Alizadeh_Henao_Zysk_Plessl_Ehlert_Hutter_Kühne_2026,
title={Benchmarking semiempirical quantum chemical methods on liquid water}, volume={165},
DOI={10.1063/5.0343753}, number={3034124},
journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Wu,
Xin and Elgabarty, Hossam and Alizadeh, Vahideh and Henao, Andrés and Zysk, Frederik
and Plessl, Christian and Ehlert, Sebastian and Hutter, Jürg and Kühne, Thomas
D.}, year={2026} }'
chicago: Wu, Xin, Hossam Elgabarty, Vahideh Alizadeh, Andrés Henao, Frederik Zysk,
Christian Plessl, Sebastian Ehlert, Jürg Hutter, and Thomas D. Kühne. “Benchmarking
Semiempirical Quantum Chemical Methods on Liquid Water.” The Journal of Chemical
Physics 165, no. 3 (2026). https://doi.org/10.1063/5.0343753.
ieee: 'X. Wu et al., “Benchmarking semiempirical quantum chemical methods
on liquid water,” The Journal of Chemical Physics, vol. 165, no. 3, Art.
no. 034124, 2026, doi: 10.1063/5.0343753.'
mla: Wu, Xin, et al. “Benchmarking Semiempirical Quantum Chemical Methods on Liquid
Water.” The Journal of Chemical Physics, vol. 165, no. 3, 034124, AIP Publishing,
2026, doi:10.1063/5.0343753.
short: X. Wu, H. Elgabarty, V. Alizadeh, A. Henao, F. Zysk, C. Plessl, S. Ehlert,
J. Hutter, T.D. Kühne, The Journal of Chemical Physics 165 (2026).
date_created: 2026-07-21T15:34:09Z
date_updated: 2026-07-21T15:43:42Z
doi: 10.1063/5.0343753
intvolume: ' 165'
issue: '3'
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
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: Benchmarking semiempirical quantum chemical methods on liquid water
type: journal_article
user_id: '77439'
volume: 165
year: '2026'
...
---
_id: '66665'
abstract:
- lang: eng
text: Multimode quantum light has promising applications in many areas of physics,
such as quantum communications and quantum computing. However, its multimode nature
also makes it challenging to measure its properties. Recently [I. Barakat et al.,
Optica Quantum 3, 36 (2025)], a technique for the simultaneous measurement of
squeezing of multiple broadband modes based on a phase-sensitive amplification
approach was experimentally implemented using a setup that effectively corresponds
to an SU(1,1) interferometer. Here, we aim to provide a complete theoretical analysis
of the modal structure of (generally unbalanced) SU(1,1) interferometers and a
detailed theoretical formal derivation of the framework for this technique. Utilizing
the joint Schmidt decomposition of the transfer functions, we investigate the
shape and phase profiles of the modes of the SU(1,1) interferometer and its components
[parametric down-conversion (PDC) sections] for different parametric gain regimes.
We discover a complicated interplay between the PDC modes and the modes of the
entire interferometer, and analyze it by using their overlap coefficients as a
similarity measure. Finally, we develop a rigorous processing method for the aforementioned
multimode squeezing measurement technique and discuss necessary approximations
to make this method experimentally feasible.
article_number: '033139'
article_type: original
author:
- first_name: Dennis
full_name: Scharwald, Dennis
id: '55907'
last_name: Scharwald
orcid: 0009-0007-5654-5412
- first_name: Polina
full_name: Sharapova, Polina
id: '60286'
last_name: Sharapova
citation:
ama: Scharwald D, Sharapova P. Characterization of spatial Schmidt modes in high-gain
SU(1,1) interferometers. Physical Review Research. 2026;8(3). doi:10.1103/ph64-ts39
apa: Scharwald, D., & Sharapova, P. (2026). Characterization of spatial Schmidt
modes in high-gain SU(1,1) interferometers. Physical Review Research, 8(3),
Article 033139. https://doi.org/10.1103/ph64-ts39
bibtex: '@article{Scharwald_Sharapova_2026, title={Characterization of spatial Schmidt
modes in high-gain SU(1,1) interferometers}, volume={8}, DOI={10.1103/ph64-ts39},
number={3033139}, journal={Physical Review Research}, publisher={American Physical
Society (APS)}, author={Scharwald, Dennis and Sharapova, Polina}, year={2026}
}'
chicago: Scharwald, Dennis, and Polina Sharapova. “Characterization of Spatial Schmidt
Modes in High-Gain SU(1,1) Interferometers.” Physical Review Research 8,
no. 3 (2026). https://doi.org/10.1103/ph64-ts39.
ieee: 'D. Scharwald and P. Sharapova, “Characterization of spatial Schmidt modes
in high-gain SU(1,1) interferometers,” Physical Review Research, vol. 8,
no. 3, Art. no. 033139, 2026, doi: 10.1103/ph64-ts39.'
mla: Scharwald, Dennis, and Polina Sharapova. “Characterization of Spatial Schmidt
Modes in High-Gain SU(1,1) Interferometers.” Physical Review Research,
vol. 8, no. 3, 033139, American Physical Society (APS), 2026, doi:10.1103/ph64-ts39.
short: D. Scharwald, P. Sharapova, Physical Review Research 8 (2026).
date_created: 2026-08-05T11:51:21Z
date_updated: 2026-08-12T14:29:44Z
department:
- _id: '975'
- _id: '15'
- _id: '623'
- _id: '569'
- _id: '170'
- _id: '35'
- _id: '429'
- _id: '34'
- _id: '502'
doi: 10.1103/ph64-ts39
intvolume: ' 8'
issue: '3'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://journals.aps.org/prresearch/pdf/10.1103/ph64-ts39
oa: '1'
project:
- _id: '56'
name: TRR 142 - Project Area C
- _id: '53'
name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
zu funktionellen Strukturen'
- _id: '174'
name: 'TRR 142 ; TP: C10: Erzeugung und Charakterisierung von Quantenlicht in nichtlinearen
Systemen: Eine theoretische Analyse'
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review Research
publication_identifier:
issn:
- 2643-1564
publication_status: published
publisher: American Physical Society (APS)
status: public
title: Characterization of spatial Schmidt modes in high-gain SU(1,1) interferometers
type: journal_article
user_id: '55907'
volume: 8
year: '2026'
...
---
_id: '63744'
abstract:
- lang: eng
text: Orbital angular momentum (OAM) modes are an important resource used in various
branches of quantum science and technology due to their unique helical structure
and countably infinite basis. Generating light that simultaneously carries high-order
orbital angular momenta and exhibits quantum correlations is a challenging task.
In this work, we present a theoretical approach to the generation of correlated
Schmidt modes carrying OAM via parametric down-conversion (PDC) in cascaded nonlinear
systems (nonlinear interferometers) pumped by Laguerre–Gaussian beams. We demonstrate
how the number of generated modes and their population can be controlled by varying
the pump parameters, the gain of the PDC process, and the distance between the
crystals. We investigate the angular displacement measurement uncertainty of these
interferometers and demonstrate that it can overcome the classical shot noise
limit.
article_number: '016112'
article_type: original
author:
- first_name: Dennis
full_name: Scharwald, Dennis
id: '55907'
last_name: Scharwald
orcid: 0009-0007-5654-5412
- first_name: Lucas
full_name: Gehse, Lucas
last_name: Gehse
- first_name: Polina
full_name: Sharapova, Polina
id: '60286'
last_name: Sharapova
citation:
ama: Scharwald D, Gehse L, Sharapova P. Schmidt modes carrying orbital angular momentum
generated by cascaded systems pumped with Laguerre–Gaussian beams. APL Photonics.
2025;10(1). doi:10.1063/5.0229802
apa: Scharwald, D., Gehse, L., & Sharapova, P. (2025). Schmidt modes carrying
orbital angular momentum generated by cascaded systems pumped with Laguerre–Gaussian
beams. APL Photonics, 10(1), Article 016112. https://doi.org/10.1063/5.0229802
bibtex: '@article{Scharwald_Gehse_Sharapova_2025, title={Schmidt modes carrying
orbital angular momentum generated by cascaded systems pumped with Laguerre–Gaussian
beams}, volume={10}, DOI={10.1063/5.0229802},
number={1016112}, journal={APL Photonics}, publisher={AIP Publishing}, author={Scharwald,
Dennis and Gehse, Lucas and Sharapova, Polina}, year={2025} }'
chicago: Scharwald, Dennis, Lucas Gehse, and Polina Sharapova. “Schmidt Modes Carrying
Orbital Angular Momentum Generated by Cascaded Systems Pumped with Laguerre–Gaussian
Beams.” APL Photonics 10, no. 1 (2025). https://doi.org/10.1063/5.0229802.
ieee: 'D. Scharwald, L. Gehse, and P. Sharapova, “Schmidt modes carrying orbital
angular momentum generated by cascaded systems pumped with Laguerre–Gaussian beams,”
APL Photonics, vol. 10, no. 1, Art. no. 016112, 2025, doi: 10.1063/5.0229802.'
mla: Scharwald, Dennis, et al. “Schmidt Modes Carrying Orbital Angular Momentum
Generated by Cascaded Systems Pumped with Laguerre–Gaussian Beams.” APL Photonics,
vol. 10, no. 1, 016112, AIP Publishing, 2025, doi:10.1063/5.0229802.
short: D. Scharwald, L. Gehse, P. Sharapova, APL Photonics 10 (2025).
date_created: 2026-01-26T15:48:54Z
date_updated: 2026-02-01T13:19:20Z
department:
- _id: '15'
- _id: '569'
- _id: '170'
- _id: '35'
- _id: '429'
doi: 10.1063/5.0229802
intvolume: ' 10'
issue: '1'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://pubs.aip.org/aip/app/article-pdf/doi/10.1063/5.0229802/20352749/016112_1_5.0229802.pdf
oa: '1'
project:
- _id: '53'
name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
zu funktionellen Strukturen'
- _id: '56'
name: TRR 142 - Project Area C
- _id: '174'
name: 'TRR 142 ; TP: C10: Erzeugung und Charakterisierung von Quantenlicht in nichtlinearen
Systemen: Eine theoretische Analyse'
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: APL Photonics
publication_identifier:
issn:
- 2378-0967
publication_status: published
publisher: AIP Publishing
status: public
title: Schmidt modes carrying orbital angular momentum generated by cascaded systems
pumped with Laguerre–Gaussian beams
type: journal_article
user_id: '55907'
volume: 10
year: '2025'
...
---
_id: '64071'
abstract:
- lang: eng
text: Stimulated by the renewed interest and recent developments in semi-empirical
quantum chemical (SQC) methods for noncovalent interactions, we examine the properties
of liquid water at ambient conditions by means of molecular dynamics (MD) simulations,
both with the conventional NDDO-type (neglect of diatomic differential overlap)
methods, e.g. AM1 and PM6, and with DFTB-type (density-functional tight-binding)
methods, e.g. DFTB2 and GFN-xTB. Besides the original parameter sets, some specifically
reparametrized SQC methods (denoted as AM1-W, PM6-fm, and DFTB2-iBi) targeting
various smaller water systems ranging from molecular clusters to bulk are considered
as well. The quality of these different SQC methods for describing liquid water
properties at ambient conditions are assessed by comparison to well-established
experimental data and also to BLYP-D3 density functional theory-based ab initio
MD simulations. Our analyses reveal that static and dynamics properties of bulk
water are poorly described by all considered SQC methods with the original parameters,
regardless of the underlying theoretical models, with most of the methods suffering
from too weak hydrogen bonds and hence predicting a far too fluid water with highly
distorted hydrogen bond kinetics. On the other hand, the reparametrized force-matchcd
PM6-fm method is shown to be able to quantitatively reproduce the static and dynamic
features of liquid water, and thus can be used as a computationally efficient
alternative to electronic structure-based MD simulations for liquid water that
requires extended length and time scales. DFTB2-iBi predicts a slightly overstructured
water with reduced fluidity, whereas AM1-W gives an amorphous ice-like structure
for water at ambient conditions.
author:
- first_name: Xin
full_name: Wu, Xin
id: '77439'
last_name: Wu
- first_name: Hossam
full_name: Elgabarty, Hossam
id: '60250'
last_name: Elgabarty
orcid: 0000-0002-4945-1481
- first_name: Vahideh
full_name: Alizadeh, Vahideh
last_name: Alizadeh
- first_name: Andres
full_name: Henao Aristizabal, Andres
id: '67235'
last_name: Henao Aristizabal
- first_name: Frederik
full_name: Zysk, Frederik
id: '14757'
last_name: Zysk
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Sebastian
full_name: Ehlert, Sebastian
last_name: Ehlert
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
- first_name: Thomas D.
full_name: Kühne, Thomas D.
id: '49079'
last_name: Kühne
citation:
ama: Wu X, Elgabarty H, Alizadeh V, et al. Benchmarking semi-empirical quantum chemical
methods on liquid water. Published online 2025.
apa: Wu, X., Elgabarty, H., Alizadeh, V., Henao Aristizabal, A., Zysk, F., Plessl,
C., Ehlert, S., Hutter, J., & Kühne, T. D. (2025). Benchmarking semi-empirical
quantum chemical methods on liquid water.
bibtex: '@article{Wu_Elgabarty_Alizadeh_Henao Aristizabal_Zysk_Plessl_Ehlert_Hutter_Kühne_2025,
title={Benchmarking semi-empirical quantum chemical methods on liquid water},
author={Wu, Xin and Elgabarty, Hossam and Alizadeh, Vahideh and Henao Aristizabal,
Andres and Zysk, Frederik and Plessl, Christian and Ehlert, Sebastian and Hutter,
Jürg and Kühne, Thomas D.}, year={2025} }'
chicago: Wu, Xin, Hossam Elgabarty, Vahideh Alizadeh, Andres Henao Aristizabal,
Frederik Zysk, Christian Plessl, Sebastian Ehlert, Jürg Hutter, and Thomas D.
Kühne. “Benchmarking Semi-Empirical Quantum Chemical Methods on Liquid Water,”
2025.
ieee: X. Wu et al., “Benchmarking semi-empirical quantum chemical methods
on liquid water.” 2025.
mla: Wu, Xin, et al. Benchmarking Semi-Empirical Quantum Chemical Methods on
Liquid Water. 2025.
short: X. Wu, H. Elgabarty, V. Alizadeh, A. Henao Aristizabal, F. Zysk, C. Plessl,
S. Ehlert, J. Hutter, T.D. Kühne, (2025).
date_created: 2026-02-09T09:03:41Z
date_updated: 2026-02-09T09:17:07Z
department:
- _id: '27'
- _id: '2'
language:
- iso: eng
main_file_link:
- url: https://arxiv.org/abs/2503.11867
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
status: public
title: Benchmarking semi-empirical quantum chemical methods on liquid water
type: preprint
user_id: '77439'
year: '2025'
...
---
_id: '63745'
abstract:
- lang: eng
text: Multimode squeezed light is an increasingly popular tool in photonic quantum
technologies, including sensing, imaging, and computation. Meanwhile, the existing
methods of its characterization are technically complicated, which reduces the
level of squeezing, and mostly deal with a single mode at a time. Here, for the
first time, to the best of our knowledge, we employ optical parametric amplification
to characterize multiple squeezing eigenmodes simultaneously. We retrieve the
shapes and squeezing degrees of all modes at once through direct detection followed
by modal decomposition. This method is tolerant to inefficient detection and does
not require a local oscillator. For a spectrally and spatially multimode squeezed
vacuum, we characterize eight strongest spatial modes, obtaining squeezing and
anti-squeezing values of up to −5.2 ± 0.2 dB and 8.6 ± 0.3 dB, respectively, despite
the 50% detection loss. This work, being the first exploration of an optical parametric
amplifier’s multimode capability for squeezing detection, paves the way for the
real-time detection of multimode squeezing.
article_number: '36'
article_type: original
author:
- first_name: Ismail
full_name: Barakat, Ismail
last_name: Barakat
- first_name: Mahmoud
full_name: Kalash, Mahmoud
last_name: Kalash
- first_name: Dennis
full_name: Scharwald, Dennis
id: '55907'
last_name: Scharwald
orcid: 0009-0007-5654-5412
- first_name: Polina
full_name: Sharapova, Polina
id: '60286'
last_name: Sharapova
- first_name: Norbert
full_name: Lindlein, Norbert
last_name: Lindlein
- first_name: Maria
full_name: Chekhova, Maria
last_name: Chekhova
citation:
ama: Barakat I, Kalash M, Scharwald D, Sharapova P, Lindlein N, Chekhova M. Simultaneous
measurement of multimode squeezing through multimode phase-sensitive amplification.
Optica Quantum. 2025;3(1). doi:10.1364/opticaq.524682
apa: Barakat, I., Kalash, M., Scharwald, D., Sharapova, P., Lindlein, N., &
Chekhova, M. (2025). Simultaneous measurement of multimode squeezing through multimode
phase-sensitive amplification. Optica Quantum, 3(1), Article 36.
https://doi.org/10.1364/opticaq.524682
bibtex: '@article{Barakat_Kalash_Scharwald_Sharapova_Lindlein_Chekhova_2025, title={Simultaneous
measurement of multimode squeezing through multimode phase-sensitive amplification},
volume={3}, DOI={10.1364/opticaq.524682},
number={136}, journal={Optica Quantum}, publisher={Optica Publishing Group}, author={Barakat,
Ismail and Kalash, Mahmoud and Scharwald, Dennis and Sharapova, Polina and Lindlein,
Norbert and Chekhova, Maria}, year={2025} }'
chicago: Barakat, Ismail, Mahmoud Kalash, Dennis Scharwald, Polina Sharapova, Norbert
Lindlein, and Maria Chekhova. “Simultaneous Measurement of Multimode Squeezing
through Multimode Phase-Sensitive Amplification.” Optica Quantum 3, no.
1 (2025). https://doi.org/10.1364/opticaq.524682.
ieee: 'I. Barakat, M. Kalash, D. Scharwald, P. Sharapova, N. Lindlein, and M. Chekhova,
“Simultaneous measurement of multimode squeezing through multimode phase-sensitive
amplification,” Optica Quantum, vol. 3, no. 1, Art. no. 36, 2025, doi:
10.1364/opticaq.524682.'
mla: Barakat, Ismail, et al. “Simultaneous Measurement of Multimode Squeezing through
Multimode Phase-Sensitive Amplification.” Optica Quantum, vol. 3, no. 1,
36, Optica Publishing Group, 2025, doi:10.1364/opticaq.524682.
short: I. Barakat, M. Kalash, D. Scharwald, P. Sharapova, N. Lindlein, M. Chekhova,
Optica Quantum 3 (2025).
date_created: 2026-01-26T15:57:13Z
date_updated: 2026-02-10T22:44:44Z
department:
- _id: '15'
- _id: '569'
- _id: '170'
- _id: '35'
- _id: '429'
doi: 10.1364/opticaq.524682
intvolume: ' 3'
issue: '1'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://opg.optica.org/opticaq/viewmedia.cfm?uri=opticaq-3-1-36&seq=0
oa: '1'
project:
- _id: '53'
name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
zu funktionellen Strukturen'
- _id: '56'
name: TRR 142 - Project Area C
- _id: '174'
name: 'TRR 142 ; TP: C10: Erzeugung und Charakterisierung von Quantenlicht in nichtlinearen
Systemen: Eine theoretische Analyse'
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Optica Quantum
publication_identifier:
issn:
- 2837-6714
publication_status: published
publisher: Optica Publishing Group
status: public
title: Simultaneous measurement of multimode squeezing through multimode phase-sensitive
amplification
type: journal_article
user_id: '55907'
volume: 3
year: '2025'
...
---
_id: '59441'
abstract:
- lang: eng
text: 'Abstract. Accurate Finite Element Modeling (FEM) of joints is essential
in the design of complex mechanical systems such as automotive body-in-white (BIW)
structures, as it plays a critical role in evaluating their performance. Although
well-established techniques exist for modeling rotationally symmetric joints,
there remains a significant gap in effectively modeling non-rotationally symmetric
joints. These joints are particularly relevant in the automotive BIW, where they
can better accommodate anisotropic loading conditions. In this study, strategies
for modeling non-rotationally symmetric joints were explored using finite element
simulations in LS-DYNA. The findings demonstrate that discrete beam elements can
capture the anisotropic characteristics of such joints. Two models were tested:
a single-beam model for stiffness periodicity every 90°, and a three-beam model
for stiffness periodicity every 120°. Force responses, stress distribution, and
sheet bending behaviors were analyzed, confirming that discrete beam elements
can accurately represent direction-dependent stiffness. These results establish
a foundation for developing advanced joint modeling strategies in complex mechanical
systems.'
author:
- first_name: Deekshith Reddy
full_name: Devulapally, Deekshith Reddy
id: '76837'
last_name: Devulapally
- first_name: Thomas
full_name: Tröster, Thomas
id: '553'
last_name: Tröster
citation:
ama: 'Devulapally DR, Tröster T. Modelling strategies for non-rotationally symmetric
joints. In: Materials Research Proceedings. Vol 52. Materials Research
Forum LLC; 2025. doi:10.21741/9781644903551-21'
apa: Devulapally, D. R., & Tröster, T. (2025). Modelling strategies for non-rotationally
symmetric joints. Materials Research Proceedings, 52. https://doi.org/10.21741/9781644903551-21
bibtex: '@inproceedings{Devulapally_Tröster_2025, title={Modelling strategies for
non-rotationally symmetric joints}, volume={52}, DOI={10.21741/9781644903551-21},
booktitle={Materials Research Proceedings}, publisher={Materials Research Forum
LLC}, author={Devulapally, Deekshith Reddy and Tröster, Thomas}, year={2025} }'
chicago: Devulapally, Deekshith Reddy, and Thomas Tröster. “Modelling Strategies
for Non-Rotationally Symmetric Joints.” In Materials Research Proceedings,
Vol. 52. Materials Research Forum LLC, 2025. https://doi.org/10.21741/9781644903551-21.
ieee: 'D. R. Devulapally and T. Tröster, “Modelling strategies for non-rotationally
symmetric joints,” in Materials Research Proceedings, Paderborn, 2025,
vol. 52, doi: 10.21741/9781644903551-21.'
mla: Devulapally, Deekshith Reddy, and Thomas Tröster. “Modelling Strategies for
Non-Rotationally Symmetric Joints.” Materials Research Proceedings, vol.
52, Materials Research Forum LLC, 2025, doi:10.21741/9781644903551-21.
short: 'D.R. Devulapally, T. Tröster, in: Materials Research Proceedings, Materials
Research Forum LLC, 2025.'
conference:
end_date: 2025-04-03
location: Paderborn
name: '21st International conference on sheet metal '
start_date: 2025-04-01
date_created: 2025-04-08T14:57:51Z
date_updated: 2026-02-27T10:50:10Z
department:
- _id: '149'
- _id: '9'
- _id: '321'
doi: 10.21741/9781644903551-21
intvolume: ' 52'
language:
- iso: eng
project:
- _id: '140'
name: 'TRR 285 – B01: TRR 285 - Subproject B01'
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '130'
name: 'TRR 285: Methodenentwicklung zur mechanischen Fügbarkeit in wandlungsfähigen
Prozessketten'
publication: Materials Research Proceedings
publication_identifier:
issn:
- 2474-395X
publication_status: published
publisher: Materials Research Forum LLC
status: public
title: Modelling strategies for non-rotationally symmetric joints
type: conference
user_id: '76837'
volume: 52
year: '2025'
...
---
_id: '61246'
abstract:
- lang: eng
text: "Abstract\r\n The time-dependent
one-dimensional nonlinear Schrödinger equation (NLSE) is solved numerically by
a hybrid pseudospectral-variational quantum algorithm that connects a pseudospectral
step for the Hamiltonian term with a variational step for the nonlinear term.
The Hamiltonian term is treated as an integrating factor by forward and backward
Fourier transforms, which are here carried out classically. This split allows
us to avoid higher-order time integration schemes, to apply a first-order explicit
time stepping for the remaining nonlinear NLSE term in a variational algorithm
block, and thus to avoid numerical instabilities. We demonstrate that the analytical
solution is reproduced with a small root mean square error for a long time interval
over which a nonlinear soliton propagates significantly forward in space while
keeping its shape. We analyze the accuracy and complexity of the quantum algorithm,
the expressibility of the ansatz circuit and compare it with classical approaches.
Furthermore, we investigate the influence of algorithm parameters on the accuracy
of the results, including the temporal step width and the depth of the quantum
circuit."
article_number: '23478'
author:
- first_name: Nikolas
full_name: Köcher, Nikolas
id: '79191'
last_name: Köcher
- first_name: Hendrik
full_name: Rose, Hendrik
id: '55958'
last_name: Rose
orcid: 0000-0002-3079-5428
- first_name: Sachin S.
full_name: Bharadwaj, Sachin S.
last_name: Bharadwaj
- first_name: Jörg
full_name: Schumacher, Jörg
last_name: Schumacher
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
citation:
ama: Köcher N, Rose H, Bharadwaj SS, Schumacher J, Schumacher S. Numerical solution
of nonlinear Schrödinger equation by a hybrid pseudospectral-variational quantum
algorithm. Scientific Reports. 2025;15(1). doi:10.1038/s41598-025-05660-3
apa: Köcher, N., Rose, H., Bharadwaj, S. S., Schumacher, J., & Schumacher, S.
(2025). Numerical solution of nonlinear Schrödinger equation by a hybrid pseudospectral-variational
quantum algorithm. Scientific Reports, 15(1), Article 23478. https://doi.org/10.1038/s41598-025-05660-3
bibtex: '@article{Köcher_Rose_Bharadwaj_Schumacher_Schumacher_2025, title={Numerical
solution of nonlinear Schrödinger equation by a hybrid pseudospectral-variational
quantum algorithm}, volume={15}, DOI={10.1038/s41598-025-05660-3},
number={123478}, journal={Scientific Reports}, publisher={Springer Science and
Business Media LLC}, author={Köcher, Nikolas and Rose, Hendrik and Bharadwaj,
Sachin S. and Schumacher, Jörg and Schumacher, Stefan}, year={2025} }'
chicago: Köcher, Nikolas, Hendrik Rose, Sachin S. Bharadwaj, Jörg Schumacher, and
Stefan Schumacher. “Numerical Solution of Nonlinear Schrödinger Equation by a
Hybrid Pseudospectral-Variational Quantum Algorithm.” Scientific Reports
15, no. 1 (2025). https://doi.org/10.1038/s41598-025-05660-3.
ieee: 'N. Köcher, H. Rose, S. S. Bharadwaj, J. Schumacher, and S. Schumacher, “Numerical
solution of nonlinear Schrödinger equation by a hybrid pseudospectral-variational
quantum algorithm,” Scientific Reports, vol. 15, no. 1, Art. no. 23478,
2025, doi: 10.1038/s41598-025-05660-3.'
mla: Köcher, Nikolas, et al. “Numerical Solution of Nonlinear Schrödinger Equation
by a Hybrid Pseudospectral-Variational Quantum Algorithm.” Scientific Reports,
vol. 15, no. 1, 23478, Springer Science and Business Media LLC, 2025, doi:10.1038/s41598-025-05660-3.
short: N. Köcher, H. Rose, S.S. Bharadwaj, J. Schumacher, S. Schumacher, Scientific
Reports 15 (2025).
date_created: 2025-09-12T10:43:29Z
date_updated: 2025-09-12T10:57:22Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1038/s41598-025-05660-3
intvolume: ' 15'
issue: '1'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '445'
name: Hochleistungsrechner Noctua in Paderborn
publication: Scientific Reports
publication_identifier:
issn:
- 2045-2322
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Numerical solution of nonlinear Schrödinger equation by a hybrid pseudospectral-variational
quantum algorithm
type: journal_article
user_id: '16199'
volume: 15
year: '2025'
...
---
_id: '61249'
article_number: '024029'
author:
- first_name: Qiang
full_name: Ai, Qiang
last_name: Ai
- first_name: Jan
full_name: Wingenbach, Jan
id: '69187'
last_name: Wingenbach
- first_name: Xinmiao
full_name: Yang, Xinmiao
last_name: Yang
- first_name: Jing
full_name: Wei, Jing
last_name: Wei
- first_name: Zaharias
full_name: Hatzopoulos, Zaharias
last_name: Hatzopoulos
- first_name: Pavlos G.
full_name: Savvidis, Pavlos G.
last_name: Savvidis
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
- first_name: Xuekai
full_name: Ma, Xuekai
id: '59416'
last_name: Ma
- first_name: Tingge
full_name: Gao, Tingge
last_name: Gao
citation:
ama: Ai Q, Wingenbach J, Yang X, et al. Optically and remotely controlling localization
of exciton-polariton condensates in a potential lattice. Physical Review Applied.
2025;23(2). doi:10.1103/physrevapplied.23.024029
apa: Ai, Q., Wingenbach, J., Yang, X., Wei, J., Hatzopoulos, Z., Savvidis, P. G.,
Schumacher, S., Ma, X., & Gao, T. (2025). Optically and remotely controlling
localization of exciton-polariton condensates in a potential lattice. Physical
Review Applied, 23(2), Article 024029. https://doi.org/10.1103/physrevapplied.23.024029
bibtex: '@article{Ai_Wingenbach_Yang_Wei_Hatzopoulos_Savvidis_Schumacher_Ma_Gao_2025,
title={Optically and remotely controlling localization of exciton-polariton condensates
in a potential lattice}, volume={23}, DOI={10.1103/physrevapplied.23.024029},
number={2024029}, journal={Physical Review Applied}, publisher={American Physical
Society (APS)}, author={Ai, Qiang and Wingenbach, Jan and Yang, Xinmiao and Wei,
Jing and Hatzopoulos, Zaharias and Savvidis, Pavlos G. and Schumacher, Stefan
and Ma, Xuekai and Gao, Tingge}, year={2025} }'
chicago: Ai, Qiang, Jan Wingenbach, Xinmiao Yang, Jing Wei, Zaharias Hatzopoulos,
Pavlos G. Savvidis, Stefan Schumacher, Xuekai Ma, and Tingge Gao. “Optically and
Remotely Controlling Localization of Exciton-Polariton Condensates in a Potential
Lattice.” Physical Review Applied 23, no. 2 (2025). https://doi.org/10.1103/physrevapplied.23.024029.
ieee: 'Q. Ai et al., “Optically and remotely controlling localization of
exciton-polariton condensates in a potential lattice,” Physical Review Applied,
vol. 23, no. 2, Art. no. 024029, 2025, doi: 10.1103/physrevapplied.23.024029.'
mla: Ai, Qiang, et al. “Optically and Remotely Controlling Localization of Exciton-Polariton
Condensates in a Potential Lattice.” Physical Review Applied, vol. 23,
no. 2, 024029, American Physical Society (APS), 2025, doi:10.1103/physrevapplied.23.024029.
short: Q. Ai, J. Wingenbach, X. Yang, J. Wei, Z. Hatzopoulos, P.G. Savvidis, S.
Schumacher, X. Ma, T. Gao, Physical Review Applied 23 (2025).
date_created: 2025-09-12T11:01:17Z
date_updated: 2025-09-12T11:02:33Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '705'
- _id: '230'
- _id: '35'
- _id: '27'
doi: 10.1103/physrevapplied.23.024029
intvolume: ' 23'
issue: '2'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Physical Review Applied
publication_identifier:
issn:
- 2331-7019
publication_status: published
publisher: American Physical Society (APS)
status: public
title: Optically and remotely controlling localization of exciton-polariton condensates
in a potential lattice
type: journal_article
user_id: '16199'
volume: 23
year: '2025'
...
---
_id: '61351'
abstract:
- lang: eng
text: AbstractThe interaction of water molecules
with semiconductor surfaces is relevant to various optoelectronic phenomena and
physicochemical processes. Despite advances in fundamental understanding of water‐exposed
surfaces, the detailed time‐ and energy‐resolved behavior of excited electrons
remains largely unexplored. Here, the effects of water exposure on the near‐surface
electron dynamics of phosphorus‐terminated p(2×2)/c(4×2)‐reconstructed indium
phosphide (100) (P‐rich InP) are studied experimentally and matched to theoretical
calculations. The P‐rich InP surface, consisting of H‐passivated P‐dimers, serves
as a model for other P‐containing III‐V semiconductors such as gallium phosphide
(GaP) or aluminum indium phosphide (AlInP). Electron dynamics near the surface
are probed with femtosecond resolution using time‐resolved two‐photon photoemission
(tr‐2PPE), a pump‐probe spectroscopic technique. Pulsed water exposure preserves
electronic states and significantly increases lifetimes at the conduction band
minimum (CBM). Density‐functional theory (DFT) calculations attribute these findings
to suppression of surface vibrational modes in the top P‐layer by water exposure,
reducing electronic transition probabilities of near‐band‐gap surface states.
The results suggest that many near‐surface state lifetimes reported in ultra‐high
vacuum may change significantly upon electrolyte exposure. These states may thus
contribute more strongly to surface reactions than traditionally assumed. Demonstrating
this effect for the technologically relevant P‐rich InP surface opens new opportunities
in this underexplored area of surface electrochemistry.
article_number: e00463
author:
- first_name: Jonathan
full_name: Diederich, Jonathan
last_name: Diederich
- first_name: Agnieszka
full_name: Paszuk, Agnieszka
last_name: Paszuk
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Marvin
full_name: Krenz, Marvin
last_name: Krenz
- first_name: Mohammad Amin
full_name: Zare Pour, Mohammad Amin
last_name: Zare Pour
- first_name: Diwakar Suresh
full_name: Babu, Diwakar Suresh
last_name: Babu
- first_name: Jennifer
full_name: Velazquez Rojas, Jennifer
last_name: Velazquez Rojas
- first_name: Christian
full_name: Höhn, Christian
last_name: Höhn
- first_name: Yuying
full_name: Gao, Yuying
last_name: Gao
- first_name: Klaus
full_name: Schwarzburg, Klaus
last_name: Schwarzburg
- first_name: David
full_name: Ostheimer, David
last_name: Ostheimer
- first_name: Rainer
full_name: Eichberger, Rainer
last_name: Eichberger
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Thomas
full_name: Hannappel, Thomas
last_name: Hannappel
- first_name: Roel van
full_name: de Krol, Roel van
last_name: de Krol
- first_name: Dennis
full_name: Friedrich, Dennis
last_name: Friedrich
citation:
ama: Diederich J, Paszuk A, Ruiz Alvarado IA, et al. Ultrafast Electron Dynamics
at the Water‐Modified InP(100) Surface. Advanced Materials Interfaces.
2025;12(16). doi:10.1002/admi.202500463
apa: Diederich, J., Paszuk, A., Ruiz Alvarado, I. A., Krenz, M., Zare Pour, M. A.,
Babu, D. S., Velazquez Rojas, J., Höhn, C., Gao, Y., Schwarzburg, K., Ostheimer,
D., Eichberger, R., Schmidt, W. G., Hannappel, T., de Krol, R. van, & Friedrich,
D. (2025). Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface.
Advanced Materials Interfaces, 12(16), Article e00463. https://doi.org/10.1002/admi.202500463
bibtex: '@article{Diederich_Paszuk_Ruiz Alvarado_Krenz_Zare Pour_Babu_Velazquez
Rojas_Höhn_Gao_Schwarzburg_et al._2025, title={Ultrafast Electron Dynamics at
the Water‐Modified InP(100) Surface}, volume={12}, DOI={10.1002/admi.202500463},
number={16e00463}, journal={Advanced Materials Interfaces}, publisher={Wiley},
author={Diederich, Jonathan and Paszuk, Agnieszka and Ruiz Alvarado, Isaac Azahel
and Krenz, Marvin and Zare Pour, Mohammad Amin and Babu, Diwakar Suresh and Velazquez
Rojas, Jennifer and Höhn, Christian and Gao, Yuying and Schwarzburg, Klaus and
et al.}, year={2025} }'
chicago: Diederich, Jonathan, Agnieszka Paszuk, Isaac Azahel Ruiz Alvarado, Marvin
Krenz, Mohammad Amin Zare Pour, Diwakar Suresh Babu, Jennifer Velazquez Rojas,
et al. “Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface.” Advanced
Materials Interfaces 12, no. 16 (2025). https://doi.org/10.1002/admi.202500463.
ieee: 'J. Diederich et al., “Ultrafast Electron Dynamics at the Water‐Modified
InP(100) Surface,” Advanced Materials Interfaces, vol. 12, no. 16, Art.
no. e00463, 2025, doi: 10.1002/admi.202500463.'
mla: Diederich, Jonathan, et al. “Ultrafast Electron Dynamics at the Water‐Modified
InP(100) Surface.” Advanced Materials Interfaces, vol. 12, no. 16, e00463,
Wiley, 2025, doi:10.1002/admi.202500463.
short: J. Diederich, A. Paszuk, I.A. Ruiz Alvarado, M. Krenz, M.A. Zare Pour, D.S.
Babu, J. Velazquez Rojas, C. Höhn, Y. Gao, K. Schwarzburg, D. Ostheimer, R. Eichberger,
W.G. Schmidt, T. Hannappel, R. van de Krol, D. Friedrich, Advanced Materials Interfaces
12 (2025).
date_created: 2025-09-18T11:03:16Z
date_updated: 2025-09-18T11:06:59Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '35'
- _id: '230'
- _id: '27'
- _id: '429'
doi: 10.1002/admi.202500463
intvolume: ' 12'
issue: '16'
language:
- iso: eng
project:
- _id: '53'
name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
zu funktionellen Strukturen'
- _id: '55'
name: TRR 142 - Project Area B
- _id: '168'
name: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat
(B07*)
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Advanced Materials Interfaces
publication_identifier:
issn:
- 2196-7350
- 2196-7350
publication_status: published
publisher: Wiley
status: public
title: Ultrafast Electron Dynamics at the Water‐Modified InP(100) Surface
type: journal_article
user_id: '16199'
volume: 12
year: '2025'
...
---
_id: '61356'
abstract:
- lang: eng
text: First-principles calculations reveal how topological defects in semiconducting
carbon nanotubes trap triplet excitons and enable single-photon emission at telecom
wavelengths, offering new insights into their potential for photonic devices.
author:
- first_name: Timur
full_name: Biktagirov, Timur
id: '65612'
last_name: Biktagirov
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Biktagirov T, Gerstmann U, Schmidt WG. Topological defects in semiconducting
carbon nanotubes as triplet exciton traps and single-photon emitters. Nanoscale.
2025;17(11):6884-6891. doi:10.1039/d4nr03904a
apa: Biktagirov, T., Gerstmann, U., & Schmidt, W. G. (2025). Topological defects
in semiconducting carbon nanotubes as triplet exciton traps and single-photon
emitters. Nanoscale, 17(11), 6884–6891. https://doi.org/10.1039/d4nr03904a
bibtex: '@article{Biktagirov_Gerstmann_Schmidt_2025, title={Topological defects
in semiconducting carbon nanotubes as triplet exciton traps and single-photon
emitters}, volume={17}, DOI={10.1039/d4nr03904a},
number={11}, journal={Nanoscale}, publisher={Royal Society of Chemistry (RSC)},
author={Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2025},
pages={6884–6891} }'
chicago: 'Biktagirov, Timur, Uwe Gerstmann, and Wolf Gero Schmidt. “Topological
Defects in Semiconducting Carbon Nanotubes as Triplet Exciton Traps and Single-Photon
Emitters.” Nanoscale 17, no. 11 (2025): 6884–91. https://doi.org/10.1039/d4nr03904a.'
ieee: 'T. Biktagirov, U. Gerstmann, and W. G. Schmidt, “Topological defects in semiconducting
carbon nanotubes as triplet exciton traps and single-photon emitters,” Nanoscale,
vol. 17, no. 11, pp. 6884–6891, 2025, doi: 10.1039/d4nr03904a.'
mla: Biktagirov, Timur, et al. “Topological Defects in Semiconducting Carbon Nanotubes
as Triplet Exciton Traps and Single-Photon Emitters.” Nanoscale, vol. 17,
no. 11, Royal Society of Chemistry (RSC), 2025, pp. 6884–91, doi:10.1039/d4nr03904a.
short: T. Biktagirov, U. Gerstmann, W.G. Schmidt, Nanoscale 17 (2025) 6884–6891.
date_created: 2025-09-18T11:23:25Z
date_updated: 2025-09-18T11:26:23Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '35'
- _id: '230'
- _id: '27'
- _id: '429'
doi: 10.1039/d4nr03904a
intvolume: ' 17'
issue: '11'
language:
- iso: eng
page: 6884-6891
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '53'
name: 'TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten
zu funktionellen Strukturen'
- _id: '54'
name: TRR 142 - Project Area A
- _id: '55'
name: TRR 142 - Project Area B
- _id: '168'
name: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat
(B07*)
- _id: '166'
name: TRR 142 - Subproject A11
publication: Nanoscale
publication_identifier:
issn:
- 2040-3364
- 2040-3372
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: Topological defects in semiconducting carbon nanotubes as triplet exciton traps
and single-photon emitters
type: journal_article
user_id: '16199'
volume: 17
year: '2025'
...