---
_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: '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: 2026-04-22T08:30:15Z
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: '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: '58759'
article_number: '121317'
author:
- first_name: Christopher
full_name: Dechert, Christopher
last_name: Dechert
- first_name: Eugeny Y.
full_name: Kenig, Eugeny Y.
last_name: Kenig
citation:
ama: 'Dechert C, Kenig EY. Influence of microstructures on liquid spreading on inclined
plates: A CFD based study. Chemical Engineering Science. Published online
2025. doi:10.1016/j.ces.2025.121317'
apa: 'Dechert, C., & Kenig, E. Y. (2025). Influence of microstructures on liquid
spreading on inclined plates: A CFD based study. Chemical Engineering Science,
Article 121317. https://doi.org/10.1016/j.ces.2025.121317'
bibtex: '@article{Dechert_Kenig_2025, title={Influence of microstructures on liquid
spreading on inclined plates: A CFD based study}, DOI={10.1016/j.ces.2025.121317},
number={121317}, journal={Chemical Engineering Science}, publisher={Elsevier BV},
author={Dechert, Christopher and Kenig, Eugeny Y.}, year={2025} }'
chicago: 'Dechert, Christopher, and Eugeny Y. Kenig. “Influence of Microstructures
on Liquid Spreading on Inclined Plates: A CFD Based Study.” Chemical Engineering
Science, 2025. https://doi.org/10.1016/j.ces.2025.121317.'
ieee: 'C. Dechert and E. Y. Kenig, “Influence of microstructures on liquid spreading
on inclined plates: A CFD based study,” Chemical Engineering Science, Art.
no. 121317, 2025, doi: 10.1016/j.ces.2025.121317.'
mla: 'Dechert, Christopher, and Eugeny Y. Kenig. “Influence of Microstructures on
Liquid Spreading on Inclined Plates: A CFD Based Study.” Chemical Engineering
Science, 121317, Elsevier BV, 2025, doi:10.1016/j.ces.2025.121317.'
short: C. Dechert, E.Y. Kenig, Chemical Engineering Science (2025).
date_created: 2025-02-21T12:23:00Z
date_updated: 2025-02-21T12:32:19Z
department:
- _id: '831'
doi: 10.1016/j.ces.2025.121317
extern: '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'
publication: Chemical Engineering Science
publication_identifier:
issn:
- 0009-2509
publication_status: published
publisher: Elsevier BV
quality_controlled: '1'
related_material:
link:
- relation: confirmation
url: https://doi.org/10.1016/j.ces.2025.121317
status: public
title: 'Influence of microstructures on liquid spreading on inclined plates: A CFD
based study'
type: journal_article
user_id: '69828'
year: '2025'
...
---
_id: '58761'
author:
- first_name: Christopher
full_name: Dechert, Christopher
id: '69828'
last_name: Dechert
- first_name: Julia
full_name: Riese, Julia
id: '101499'
last_name: Riese
orcid: 0000-0002-3053-0534
- first_name: Patrick
full_name: Franke, Patrick
id: '93922'
last_name: Franke
citation:
ama: 'Dechert C, Riese J, Franke P. Untersuchung zur Vergleichbarkeit von verschiedenen
Methoden zur Bestimmung der effektiven Phasengrenzflächen. In: ; 2025.'
apa: Dechert, C., Riese, J., & Franke, P. (2025). Untersuchung zur Vergleichbarkeit
von verschiedenen Methoden zur Bestimmung der effektiven Phasengrenzflächen.
Jahrestagung der Fachgruppe FLuidverfahrenstechnik, Bochum.
bibtex: '@inproceedings{Dechert_Riese_Franke_2025, title={Untersuchung zur Vergleichbarkeit
von verschiedenen Methoden zur Bestimmung der effektiven Phasengrenzflächen},
author={Dechert, Christopher and Riese, Julia and Franke, Patrick}, year={2025}
}'
chicago: Dechert, Christopher, Julia Riese, and Patrick Franke. “Untersuchung Zur
Vergleichbarkeit von Verschiedenen Methoden Zur Bestimmung Der Effektiven Phasengrenzflächen,”
2025.
ieee: C. Dechert, J. Riese, and P. Franke, “Untersuchung zur Vergleichbarkeit von
verschiedenen Methoden zur Bestimmung der effektiven Phasengrenzflächen,” presented
at the Jahrestagung der Fachgruppe FLuidverfahrenstechnik, Bochum, 2025.
mla: Dechert, Christopher, et al. Untersuchung Zur Vergleichbarkeit von Verschiedenen
Methoden Zur Bestimmung Der Effektiven Phasengrenzflächen. 2025.
short: 'C. Dechert, J. Riese, P. Franke, in: 2025.'
conference:
end_date: 2025-02-05
location: Bochum
name: Jahrestagung der Fachgruppe FLuidverfahrenstechnik
start_date: 2025-02-03
date_created: 2025-02-21T12:36:20Z
date_updated: 2025-02-21T12:38:25Z
department:
- _id: '831'
extern: '1'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
status: public
title: Untersuchung zur Vergleichbarkeit von verschiedenen Methoden zur Bestimmung
der effektiven Phasengrenzflächen
type: conference_abstract
user_id: '69828'
year: '2025'
...
---
_id: '53805'
abstract:
- lang: eng
text: The article introduces a method to learn dynamical systems that are governed
by Euler–Lagrange equations from data. The method is based on Gaussian process
regression and identifies continuous or discrete Lagrangians and is, therefore,
structure preserving by design. A rigorous proof of convergence as the distance
between observation data points converges to zero and lower bounds for convergence
rates are provided. Next to convergence guarantees, the method allows for quantification
of model uncertainty, which can provide a basis of adaptive sampling techniques.
We provide efficient uncertainty quantification of any observable that is linear
in the Lagrangian, including of Hamiltonian functions (energy) and symplectic
structures, which is of interest in the context of system identification. The
article overcomes major practical and theoretical difficulties related to the
ill-posedness of the identification task of (discrete) Lagrangians through a careful
design of geometric regularisation strategies and through an exploit of a relation
to convex minimisation problems in reproducing kernel Hilbert spaces.
article_type: original
author:
- first_name: Christian
full_name: Offen, Christian
id: '85279'
last_name: Offen
orcid: 0000-0002-5940-8057
citation:
ama: Offen C. Machine learning of continuous and discrete variational ODEs with
convergence guarantee and uncertainty quantification. Mathematics of Computation.
Published online 2025. doi:10.1090/mcom/4120
apa: Offen, C. (2025). Machine learning of continuous and discrete variational ODEs
with convergence guarantee and uncertainty quantification. Mathematics of Computation.
https://doi.org/10.1090/mcom/4120
bibtex: '@article{Offen_2025, title={Machine learning of continuous and discrete
variational ODEs with convergence guarantee and uncertainty quantification}, DOI={10.1090/mcom/4120}, journal={Mathematics
of Computation}, publisher={American Mathematical Society}, author={Offen, Christian},
year={2025} }'
chicago: Offen, Christian. “Machine Learning of Continuous and Discrete Variational
ODEs with Convergence Guarantee and Uncertainty Quantification.” Mathematics
of Computation, 2025. https://doi.org/10.1090/mcom/4120.
ieee: 'C. Offen, “Machine learning of continuous and discrete variational ODEs with
convergence guarantee and uncertainty quantification,” Mathematics of Computation,
2025, doi: 10.1090/mcom/4120.'
mla: Offen, Christian. “Machine Learning of Continuous and Discrete Variational
ODEs with Convergence Guarantee and Uncertainty Quantification.” Mathematics
of Computation, American Mathematical Society, 2025, doi:10.1090/mcom/4120.
short: C. Offen, Mathematics of Computation (2025).
date_created: 2024-04-30T16:04:40Z
date_updated: 2025-06-29T13:03:55Z
ddc:
- '510'
department:
- _id: '636'
doi: 10.1090/mcom/4120
external_id:
arxiv:
- arXiv:2404.19626
file:
- access_level: open_access
content_type: application/pdf
creator: coffen
date_created: 2025-05-02T13:20:31Z
date_updated: 2025-05-02T13:20:31Z
description: |-
The article introduces a method to learn dynamical systems that
are governed by Euler–Lagrange equations from data. The method is based on
Gaussian process regression and identifies continuous or discrete Lagrangians
and is, therefore, structure preserving by design. A rigorous proof of con-
vergence as the distance between observation data points converges to zero
and lower bounds for convergence rates are provided. Next to convergence
guarantees, the method allows for quantification of model uncertainty, which
can provide a basis of adaptive sampling techniques. We provide efficient uncertainty quantification of any observable that is linear in the Lagrangian,
including of Hamiltonian functions (energy) and symplectic structures, which
is of interest in the context of system identification. The article overcomes
major practical and theoretical difficulties related to the ill-posedness of the
identification task of (discrete) Lagrangians through a careful design of geometric regularisation strategies and through an exploit of a relation to convex
minimisation problems in reproducing kernel Hilbert spaces.
file_id: '59759'
file_name: L_Collocation_ODE_mcom-l-template.pdf
file_size: 1819189
relation: main_file
title: 'Machine learning of continuous and discrete variational ODEs with convergence
guarantee and uncertainty quantification '
file_date_updated: 2025-05-02T13:20:31Z
has_accepted_license: '1'
language:
- iso: eng
oa: '1'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Mathematics of Computation
publication_status: epub_ahead
publisher: American Mathematical Society
quality_controlled: '1'
related_material:
link:
- description: GitHub
relation: software
url: https://github.com/Christian-Offen/Lagrangian_GP
status: public
title: Machine learning of continuous and discrete variational ODEs with convergence
guarantee and uncertainty quantification
type: journal_article
user_id: '85279'
year: '2025'
...
---
_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: '60494'
abstract:
- lang: eng
text: Pillow-plate heat exchangers (PPHEs) represent a viable alternative to conventional
shell-and-tube and plate heat exchangers. The waviness of their channels intensifies
fluid mixing in the boundary layers and facilitates heat transfer. Applying secondary
surface structuring can further enhance the overall thermo-hydraulic performance
of PPHEs, thus increasing their competitiveness against conventional heat exchangers.
In this work, streamlined secondary structures applied on the PPHE surface were
studied numerically to explore their potential in enhancing near-wall fluid mixing.
Computational fluid dynamics (CFD) simulations of single-phase turbulent flow
in the inner PPHE channel were performed and pressure drop, heat transfer coefficients,
and overall thermo-hydraulic efficiency were determined. The simulation results
clearly demonstrate a favourable influence of secondary structuring on the heat
transfer performance of PPHEs.
author:
- first_name: Reza
full_name: Afsahnoudeh, Reza
id: '90390'
last_name: Afsahnoudeh
orcid: https://orcid.org/0009-0001-3161-8036
- 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.
last_name: Kenig
citation:
ama: 'Afsahnoudeh R, Riese J, Kenig EY. Thermo-Hydraulic Performance of Pillow-Plate
Heat Exchangers with Streamlined Secondary Structures: A Numerical Analysis. In:
Systems and Control Transactions. Vol 4. PSE Press; 2025. doi:10.69997/sct.178665'
apa: 'Afsahnoudeh, R., Riese, J., & Kenig, E. Y. (2025). Thermo-Hydraulic Performance
of Pillow-Plate Heat Exchangers with Streamlined Secondary Structures: A Numerical
Analysis. Systems and Control Transactions, 4. https://doi.org/10.69997/sct.178665'
bibtex: '@inproceedings{Afsahnoudeh_Riese_Kenig_2025, title={Thermo-Hydraulic Performance
of Pillow-Plate Heat Exchangers with Streamlined Secondary Structures: A Numerical
Analysis}, volume={4}, DOI={10.69997/sct.178665},
booktitle={Systems and Control Transactions}, publisher={PSE Press}, author={Afsahnoudeh,
Reza and Riese, Julia and Kenig, Eugeny Y.}, year={2025} }'
chicago: 'Afsahnoudeh, Reza, Julia Riese, and Eugeny Y. Kenig. “Thermo-Hydraulic
Performance of Pillow-Plate Heat Exchangers with Streamlined Secondary Structures:
A Numerical Analysis.” In Systems and Control Transactions, Vol. 4. PSE
Press, 2025. https://doi.org/10.69997/sct.178665.'
ieee: 'R. Afsahnoudeh, J. Riese, and E. Y. Kenig, “Thermo-Hydraulic Performance
of Pillow-Plate Heat Exchangers with Streamlined Secondary Structures: A Numerical
Analysis,” in Systems and Control Transactions, 2025, vol. 4, doi: 10.69997/sct.178665.'
mla: 'Afsahnoudeh, Reza, et al. “Thermo-Hydraulic Performance of Pillow-Plate Heat
Exchangers with Streamlined Secondary Structures: A Numerical Analysis.” Systems
and Control Transactions, vol. 4, PSE Press, 2025, doi:10.69997/sct.178665.'
short: 'R. Afsahnoudeh, J. Riese, E.Y. Kenig, in: Systems and Control Transactions,
PSE Press, 2025.'
date_created: 2025-07-02T07:56:12Z
date_updated: 2025-07-02T07:57:08Z
department:
- _id: '831'
doi: 10.69997/sct.178665
intvolume: ' 4'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Systems and Control Transactions
publication_identifier:
issn:
- 2818-4734
publication_status: published
publisher: PSE Press
quality_controlled: '1'
status: public
title: 'Thermo-Hydraulic Performance of Pillow-Plate Heat Exchangers with Streamlined
Secondary Structures: A Numerical Analysis'
type: conference
user_id: '101499'
volume: 4
year: '2025'
...
---
_id: '60565'
article_number: '104103'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- 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: Bocchini A, Gerstmann U, Schmidt WG. Microscopic origin of gray tracks in <mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>.
Physical Review B. 2025;111(10). doi:10.1103/physrevb.111.104103
apa: Bocchini, A., Gerstmann, U., & Schmidt, W. G. (2025). Microscopic origin
of gray tracks in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>.
Physical Review B, 111(10), Article 104103. https://doi.org/10.1103/physrevb.111.104103
bibtex: '@article{Bocchini_Gerstmann_Schmidt_2025, title={Microscopic origin of
gray tracks in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>},
volume={111}, DOI={10.1103/physrevb.111.104103},
number={10104103}, journal={Physical Review B}, publisher={American Physical Society
(APS)}, author={Bocchini, Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero},
year={2025} }'
chicago: Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Microscopic Origin
of Gray Tracks in <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Msub><mml:Mi>KTiOPO</Mml:Mi><mml:Mn>4</Mml:Mn></Mml:Msub></Mml:Math>.”
Physical Review B 111, no. 10 (2025). https://doi.org/10.1103/physrevb.111.104103.
ieee: 'A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Microscopic origin of gray
tracks in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KTiOPO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>,”
Physical Review B, vol. 111, no. 10, Art. no. 104103, 2025, doi: 10.1103/physrevb.111.104103.'
mla: Bocchini, Adriana, et al. “Microscopic Origin of Gray Tracks in <mml:Math
Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"><mml:Msub><mml:Mi>KTiOPO</Mml:Mi><mml:Mn>4</Mml:Mn></Mml:Msub></Mml:Math>.”
Physical Review B, vol. 111, no. 10, 104103, American Physical Society
(APS), 2025, doi:10.1103/physrevb.111.104103.
short: A. Bocchini, U. Gerstmann, W.G. Schmidt, Physical Review B 111 (2025).
date_created: 2025-07-09T08:58:32Z
date_updated: 2025-07-09T09:30:31Z
department:
- _id: '15'
- _id: '295'
- _id: '790'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '170'
- _id: '27'
doi: 10.1103/physrevb.111.104103
intvolume: ' 111'
issue: '10'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
grant_number: '231447078'
name: 'TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden
Konzepten zu funktionellen Strukturen'
- _id: '54'
name: 'TRR 142 - A: TRR 142 - Project Area A'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '168'
grant_number: '231447078'
name: 'TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften
von Lithiumniobat (B07*)'
- _id: '166'
name: 'TRR 142 - A11: TRR 142 - Subproject A11'
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
publisher: American Physical Society (APS)
status: public
title: Microscopic origin of gray tracks in KTiOPO4
type: journal_article
user_id: '16199'
volume: 111
year: '2025'
...
---
_id: '58642'
abstract:
- lang: eng
text: We present a cost-effective self-assembly method to fabricate low-density
dimer NPs in an NPoM architecture, using the M13 phage as a spacer layer. This
will enable the development of dynamic plasmonic devices and advanced sensing
applications.
article_type: original
author:
- first_name: Vasanthan
full_name: Devaraj, Vasanthan
id: '103814'
last_name: Devaraj
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Jong-Min
full_name: Lee, Jong-Min
last_name: Lee
- first_name: Jin-Woo
full_name: Oh, Jin-Woo
last_name: Oh
- 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
- first_name: Thomas
full_name: Zentgraf, Thomas
id: '30525'
last_name: Zentgraf
orcid: 0000-0002-8662-1101
citation:
ama: Devaraj V, Ruiz Alvarado IA, Lee J-M, et al. Self-assembly of isolated plasmonic
dimers with sub-5 nm gaps on a metallic mirror. Nanoscale Horizons. 2025;10:537-548.
doi:10.1039/d4nh00546e
apa: Devaraj, V., Ruiz Alvarado, I. A., Lee, J.-M., Oh, J.-W., Gerstmann, U., Schmidt,
W. G., & Zentgraf, T. (2025). Self-assembly of isolated plasmonic dimers with
sub-5 nm gaps on a metallic mirror. Nanoscale Horizons, 10, 537–548.
https://doi.org/10.1039/d4nh00546e
bibtex: '@article{Devaraj_Ruiz Alvarado_Lee_Oh_Gerstmann_Schmidt_Zentgraf_2025,
title={Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic
mirror}, volume={10}, DOI={10.1039/d4nh00546e},
journal={Nanoscale Horizons}, publisher={Royal Society of Chemistry (RSC)}, author={Devaraj,
Vasanthan and Ruiz Alvarado, Isaac Azahel and Lee, Jong-Min and Oh, Jin-Woo and
Gerstmann, Uwe and Schmidt, Wolf Gero and Zentgraf, Thomas}, year={2025}, pages={537–548}
}'
chicago: 'Devaraj, Vasanthan, Isaac Azahel Ruiz Alvarado, Jong-Min Lee, Jin-Woo
Oh, Uwe Gerstmann, Wolf Gero Schmidt, and Thomas Zentgraf. “Self-Assembly of Isolated
Plasmonic Dimers with Sub-5 Nm Gaps on a Metallic Mirror.” Nanoscale Horizons
10 (2025): 537–48. https://doi.org/10.1039/d4nh00546e.'
ieee: 'V. Devaraj et al., “Self-assembly of isolated plasmonic dimers with
sub-5 nm gaps on a metallic mirror,” Nanoscale Horizons, vol. 10, pp. 537–548,
2025, doi: 10.1039/d4nh00546e.'
mla: Devaraj, Vasanthan, et al. “Self-Assembly of Isolated Plasmonic Dimers with
Sub-5 Nm Gaps on a Metallic Mirror.” Nanoscale Horizons, vol. 10, Royal
Society of Chemistry (RSC), 2025, pp. 537–48, doi:10.1039/d4nh00546e.
short: V. Devaraj, I.A. Ruiz Alvarado, J.-M. Lee, J.-W. Oh, U. Gerstmann, W.G. Schmidt,
T. Zentgraf, Nanoscale Horizons 10 (2025) 537–548.
date_created: 2025-02-14T08:13:10Z
date_updated: 2025-07-09T14:04:39Z
department:
- _id: '15'
- _id: '230'
- _id: '289'
- _id: '623'
- _id: '35'
- _id: '295'
- _id: '170'
- _id: '429'
- _id: '27'
doi: 10.1039/d4nh00546e
intvolume: ' 10'
language:
- iso: eng
page: 537-548
project:
- _id: '53'
grant_number: '231447078'
name: 'TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden
Konzepten zu funktionellen Strukturen'
- _id: '168'
grant_number: '231447078'
name: 'TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften
von Lithiumniobat (B07*)'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '445'
grant_number: '367360193'
name: Hochleistungsrechner Noctua in Paderborn
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Nanoscale Horizons
publication_identifier:
issn:
- 2055-6756
- 2055-6764
publication_status: published
publisher: Royal Society of Chemistry (RSC)
quality_controlled: '1'
status: public
title: Self-assembly of isolated plasmonic dimers with sub-5 nm gaps on a metallic
mirror
type: journal_article
user_id: '16199'
volume: 10
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'
...