---
_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: '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: '59816'
author:
- first_name: Gerrit
full_name: Pape, Gerrit
last_name: Pape
- first_name: Bjarne
full_name: Wintermann, Bjarne
id: '62900'
last_name: Wintermann
orcid: 0009-0000-0856-6250
- first_name: Linus
full_name: Jungemann, Linus
id: '67601'
last_name: Jungemann
orcid: 0009-0003-9757-988X
- first_name: Michael
full_name: Lass, Michael
last_name: Lass
- first_name: Marius
full_name: Meyer, Marius
last_name: Meyer
- first_name: Heinrich
full_name: Riebler, Heinrich
id: '8961'
last_name: Riebler
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Pape G, Wintermann B, Jungemann L, et al. AuroraFlow, an Easy-to-Use, Low-Latency
FPGA Communication Solution Demonstrated on Multi-FPGA Neural Network Inference.
In: Proceedings of the 15th International Symposium on Highly Efficient Accelerators
and Reconfigurable Technologies. ; 2025. doi:10.1145/3728179.3728190'
apa: Pape, G., Wintermann, B., Jungemann, L., Lass, M., Meyer, M., Riebler, H.,
& Plessl, C. (2025). AuroraFlow, an Easy-to-Use, Low-Latency FPGA Communication
Solution Demonstrated on Multi-FPGA Neural Network Inference. Proceedings of
the 15th International Symposium on Highly Efficient Accelerators and Reconfigurable
Technologies. The International Symposium on Highly Efficient Accelerators
and Reconfigurable Technologies 2025 (HEART 2025) , Kumamoto, Japan. https://doi.org/10.1145/3728179.3728190
bibtex: '@inproceedings{Pape_Wintermann_Jungemann_Lass_Meyer_Riebler_Plessl_2025,
title={AuroraFlow, an Easy-to-Use, Low-Latency FPGA Communication Solution Demonstrated
on Multi-FPGA Neural Network Inference}, DOI={10.1145/3728179.3728190},
booktitle={Proceedings of the 15th International Symposium on Highly Efficient
Accelerators and Reconfigurable Technologies}, author={Pape, Gerrit and Wintermann,
Bjarne and Jungemann, Linus and Lass, Michael and Meyer, Marius and Riebler, Heinrich
and Plessl, Christian}, year={2025} }'
chicago: Pape, Gerrit, Bjarne Wintermann, Linus Jungemann, Michael Lass, Marius
Meyer, Heinrich Riebler, and Christian Plessl. “AuroraFlow, an Easy-to-Use, Low-Latency
FPGA Communication Solution Demonstrated on Multi-FPGA Neural Network Inference.”
In Proceedings of the 15th International Symposium on Highly Efficient Accelerators
and Reconfigurable Technologies, 2025. https://doi.org/10.1145/3728179.3728190.
ieee: 'G. Pape et al., “AuroraFlow, an Easy-to-Use, Low-Latency FPGA Communication
Solution Demonstrated on Multi-FPGA Neural Network Inference,” presented at the
The International Symposium on Highly Efficient Accelerators and Reconfigurable
Technologies 2025 (HEART 2025) , Kumamoto, Japan, 2025, doi: 10.1145/3728179.3728190.'
mla: Pape, Gerrit, et al. “AuroraFlow, an Easy-to-Use, Low-Latency FPGA Communication
Solution Demonstrated on Multi-FPGA Neural Network Inference.” Proceedings
of the 15th International Symposium on Highly Efficient Accelerators and Reconfigurable
Technologies, 2025, doi:10.1145/3728179.3728190.
short: 'G. Pape, B. Wintermann, L. Jungemann, M. Lass, M. Meyer, H. Riebler, C.
Plessl, in: Proceedings of the 15th International Symposium on Highly Efficient
Accelerators and Reconfigurable Technologies, 2025.'
conference:
end_date: 2025-05-28
location: Kumamoto, Japan
name: 'The International Symposium on Highly Efficient Accelerators and Reconfigurable
Technologies 2025 (HEART 2025) '
start_date: 2025-05-26
date_created: 2025-05-06T09:53:41Z
date_updated: 2025-06-23T08:40:28Z
department:
- _id: '27'
doi: 10.1145/3728179.3728190
language:
- iso: eng
project:
- _id: '296'
name: 'EKI-App: EKI-App: Energieeffiziente Künstliche Intelligenz im Rechenzentrum
durch Approximation von tiefen neuronalen Netzen für Field-Programmable Gate Arrays'
publication: Proceedings of the 15th International Symposium on Highly Efficient Accelerators
and Reconfigurable Technologies
publication_status: published
status: public
title: AuroraFlow, an Easy-to-Use, Low-Latency FPGA Communication Solution Demonstrated
on Multi-FPGA Neural Network Inference
type: conference
user_id: '67601'
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: '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: '60580'
abstract:
- lang: eng
text: AbstractAlInP (001) is widely utilized as
a window layer in optoelectronic devices, including world‐record III‐V multi‐junction
solar cells and photoelectrochemical (PEC) cells. The chemical and electronic
properties of AlInP (001) depend on its surface reconstruction, which impacts
its interaction with electrolytes in PEC applications and passivation layers.
This study investigates AlInP (001) surface reconstructions using density functional
theory and experimental methods. Phosphorus‐rich (P‐rich) and indium‐rich (In‐rich)
AlInP surfaces are prepared with in situ monitoring of the process by reflection
anisotropy (RA) spectroscopy and confirmed by low‐energy electron diffraction
and photoemission spectroscopy. The experimental RA spectra closely match the
theoretical predictions obtained by solving the Bethe–Salpeter equation. It is
shown that missing hydrogen on P‐rich surfaces and formation of In–In 1D atomic
chains on In‐rich surfaces introduce mid‐gap surface states that pin the Fermi
level and induce band bending. Time‐resolved two‐photon photoemission measurements
reveal ultrafast near‐surface electron dynamics for both P‐rich and In‐rich surfaces,
demonstrating photoexcited electrons reaching the surface conduction band minimum
and relaxing to mid‐gap surface states on about hundreds of fs. This work provides
the most extensive AlInP surface analysis to date, allowing for more targeted
surface and interface engineering, which is crucial for the optimization and design
of III‐V heterostructures.
author:
- first_name: Mohammad Amin
full_name: Zare Pour, Mohammad Amin
last_name: Zare Pour
- first_name: Sahar
full_name: Shekarabi, Sahar
last_name: Shekarabi
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Jonathan
full_name: Diederich, Jonathan
last_name: Diederich
- first_name: Yuyings
full_name: Gao, Yuyings
last_name: Gao
- first_name: Agnieszka
full_name: Paszuk, Agnieszka
last_name: Paszuk
- first_name: Dominik C.
full_name: Moritz, Dominik C.
last_name: Moritz
- first_name: Wolfram
full_name: Jaegermann, Wolfram
last_name: Jaegermann
- first_name: Dennis
full_name: Friedrich, Dennis
last_name: Friedrich
- first_name: Roel
full_name: van de Krol, Roel
last_name: van de Krol
- 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
citation:
ama: 'Zare Pour MA, Shekarabi S, Ruiz Alvarado IA, et al. Exploring Electronic States
and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction.
Advanced Functional Materials. Published online 2025. doi:10.1002/adfm.202423702'
apa: 'Zare Pour, M. A., Shekarabi, S., Ruiz Alvarado, I. A., Diederich, J., Gao,
Y., Paszuk, A., Moritz, D. C., Jaegermann, W., Friedrich, D., van de Krol, R.,
Schmidt, W. G., & Hannappel, T. (2025). Exploring Electronic States and Ultrafast
Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction.
Advanced Functional Materials. https://doi.org/10.1002/adfm.202423702'
bibtex: '@article{Zare Pour_Shekarabi_Ruiz Alvarado_Diederich_Gao_Paszuk_Moritz_Jaegermann_Friedrich_van
de Krol_et al._2025, title={Exploring Electronic States and Ultrafast Electron
Dynamics in AlInP Window Layers: The Role of Surface Reconstruction}, DOI={10.1002/adfm.202423702}, journal={Advanced
Functional Materials}, publisher={Wiley}, author={Zare Pour, Mohammad Amin and
Shekarabi, Sahar and Ruiz Alvarado, Isaac Azahel and Diederich, Jonathan and Gao,
Yuyings and Paszuk, Agnieszka and Moritz, Dominik C. and Jaegermann, Wolfram and
Friedrich, Dennis and van de Krol, Roel and et al.}, year={2025} }'
chicago: 'Zare Pour, Mohammad Amin, Sahar Shekarabi, Isaac Azahel Ruiz Alvarado,
Jonathan Diederich, Yuyings Gao, Agnieszka Paszuk, Dominik C. Moritz, et al. “Exploring
Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The
Role of Surface Reconstruction.” Advanced Functional Materials, 2025. https://doi.org/10.1002/adfm.202423702.'
ieee: 'M. A. Zare Pour et al., “Exploring Electronic States and Ultrafast
Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction,”
Advanced Functional Materials, 2025, doi: 10.1002/adfm.202423702.'
mla: 'Zare Pour, Mohammad Amin, et al. “Exploring Electronic States and Ultrafast
Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction.”
Advanced Functional Materials, Wiley, 2025, doi:10.1002/adfm.202423702.'
short: M.A. Zare Pour, S. Shekarabi, I.A. Ruiz Alvarado, J. Diederich, Y. Gao, A.
Paszuk, D.C. Moritz, W. Jaegermann, D. Friedrich, R. van de Krol, W.G. Schmidt,
T. Hannappel, Advanced Functional Materials (2025).
date_created: 2025-07-09T13:33:15Z
date_updated: 2025-07-09T13:54:05Z
department:
- _id: '15'
- _id: '170'
- _id: '230'
- _id: '27'
- _id: '295'
doi: 10.1002/adfm.202423702
language:
- iso: eng
publication: Advanced Functional Materials
publication_identifier:
issn:
- 1616-301X
- 1616-3028
publication_status: published
publisher: Wiley
status: public
title: 'Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window
Layers: The Role of Surface Reconstruction'
type: journal_article
user_id: '79462'
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: '60975'
abstract:
- lang: eng
text: "CP2K is a versatile open-source software package for simulations across a\r\nwide
range of atomistic systems, from isolated molecules in the gas phase to\r\nlow-dimensional
functional materials and interfaces, as well as highly\r\nsymmetric crystalline
solids, disordered amorphous glasses, and weakly\r\ninteracting soft-matter systems
in the liquid state and in solution. This\r\nreview highlights CP2K's capabilities
for computing both static and dynamical\r\nproperties using quantum-mechanical
and classical simulation methods. In\r\ncontrast to the accompanying theory and
code paper [J. Chem. Phys. 152, 194103\r\n(2020)], the focus here is on the practical
usage and applications of CP2K,\r\nwith underlying theoretical concepts introduced
only as needed."
author:
- first_name: Marcella
full_name: Iannuzzi, Marcella
last_name: Iannuzzi
- first_name: Jan
full_name: Wilhelm, Jan
last_name: Wilhelm
- first_name: Frederick
full_name: Stein, Frederick
last_name: Stein
- first_name: Augustin
full_name: Bussy, Augustin
last_name: Bussy
- first_name: Hossam
full_name: Elgabarty, Hossam
last_name: Elgabarty
- first_name: Dorothea
full_name: Golze, Dorothea
last_name: Golze
- first_name: Anna
full_name: Hehn, Anna
last_name: Hehn
- first_name: Maximilian
full_name: Graml, Maximilian
last_name: Graml
- first_name: Stepan
full_name: Marek, Stepan
last_name: Marek
- first_name: Beliz Sertcan
full_name: Gökmen, Beliz Sertcan
last_name: Gökmen
- first_name: Christoph
full_name: Schran, Christoph
last_name: Schran
- first_name: Harald
full_name: Forbert, Harald
last_name: Forbert
- first_name: Rustam Z.
full_name: Khaliullin, Rustam Z.
last_name: Khaliullin
- first_name: Anton
full_name: Kozhevnikov, Anton
last_name: Kozhevnikov
- first_name: Mathieu
full_name: Taillefumier, Mathieu
last_name: Taillefumier
- first_name: Rocco
full_name: Meli, Rocco
last_name: Meli
- first_name: Vladimir
full_name: Rybkin, Vladimir
last_name: Rybkin
- first_name: Martin
full_name: Brehm, Martin
id: '100167'
last_name: Brehm
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-5397
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Johann V.
full_name: Pototschnig, Johann V.
last_name: Pototschnig
- first_name: Hossein
full_name: Mirhosseini, Hossein
last_name: Mirhosseini
- first_name: Andreas
full_name: Knüpfer, Andreas
last_name: Knüpfer
- first_name: Dominik
full_name: Marx, Dominik
last_name: Marx
- first_name: Matthias
full_name: Krack, Matthias
last_name: Krack
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Iannuzzi M, Wilhelm J, Stein F, et al. The CP2K Program Package Made Simple.
arXiv:250815559.
apa: Iannuzzi, M., Wilhelm, J., Stein, F., Bussy, A., Elgabarty, H., Golze, D.,
Hehn, A., Graml, M., Marek, S., Gökmen, B. S., Schran, C., Forbert, H., Khaliullin,
R. Z., Kozhevnikov, A., Taillefumier, M., Meli, R., Rybkin, V., Brehm, M., Schade,
R., … Kühne, T. D. (n.d.). The CP2K Program Package Made Simple. In arXiv:2508.15559.
bibtex: '@article{Iannuzzi_Wilhelm_Stein_Bussy_Elgabarty_Golze_Hehn_Graml_Marek_Gökmen_et
al., title={The CP2K Program Package Made Simple}, journal={arXiv:2508.15559},
author={Iannuzzi, Marcella and Wilhelm, Jan and Stein, Frederick and Bussy, Augustin
and Elgabarty, Hossam and Golze, Dorothea and Hehn, Anna and Graml, Maximilian
and Marek, Stepan and Gökmen, Beliz Sertcan and et al.} }'
chicago: Iannuzzi, Marcella, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam
Elgabarty, Dorothea Golze, Anna Hehn, et al. “The CP2K Program Package Made Simple.”
ArXiv:2508.15559, n.d.
ieee: M. Iannuzzi et al., “The CP2K Program Package Made Simple,” arXiv:2508.15559.
.
mla: Iannuzzi, Marcella, et al. “The CP2K Program Package Made Simple.” ArXiv:2508.15559.
short: M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn,
M. Graml, S. Marek, B.S. Gökmen, C. Schran, H. Forbert, R.Z. Khaliullin, A. Kozhevnikov,
M. Taillefumier, R. Meli, V. Rybkin, M. Brehm, R. Schade, O. Schütt, J.V. Pototschnig,
H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T.D. Kühne, ArXiv:2508.15559
(n.d.).
date_created: 2025-08-22T08:29:05Z
date_updated: 2025-08-22T08:30:09Z
department:
- _id: '27'
external_id:
arxiv:
- '2508.15559'
language:
- iso: eng
publication: arXiv:2508.15559
publication_status: submitted
status: public
title: The CP2K Program Package Made Simple
type: preprint
user_id: '75963'
year: '2025'
...
---
_id: '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'
...
---
_id: '58519'
abstract:
- lang: eng
text: A unified theoretical approach to describe the properties of multimode
squeezed light generated in a lossy medium is presented. This approach is valid
for Markovian environments and includes both a model of discrete losses based
on the beamsplitter approach and a generalized continuous loss model based on
the spatial Langevin equation. For an important class of Gaussian states, we derive
master equations for the second-order correlation functions and illustrate their
solution for both frequency-independent and frequency-dependent losses. Studying
the mode structure, we demonstrate that in a lossy environment no broadband basis
without quadrature correlations between the different broadband modes exists.
Therefore, various techniques and strategies to introduce broadband modes can
be considered. We show that the Mercer expansion and the Williamson-Euler decomposition
do not provide modes in which the maximal squeezing contained in the system can
be measured. In turn, we find a new broadband basis that maximizes squeezing in
the lossy system and present an algorithm to construct it.
article_number: '1621'
author:
- first_name: Denis A.
full_name: Kopylov, Denis A.
last_name: Kopylov
- first_name: Torsten
full_name: Meier, Torsten
id: '344'
last_name: Meier
orcid: 0000-0001-8864-2072
- first_name: Polina R.
full_name: Sharapova, Polina R.
id: '60286'
last_name: Sharapova
citation:
ama: Kopylov DA, Meier T, Sharapova PR. Theory of Multimode Squeezed Light Generation
in Lossy Media. Quantum. 2025;9. doi:10.22331/q-2025-02-04-1621
apa: Kopylov, D. A., Meier, T., & Sharapova, P. R. (2025). Theory of Multimode
Squeezed Light Generation in Lossy Media. Quantum, 9, Article 1621.
https://doi.org/10.22331/q-2025-02-04-1621
bibtex: '@article{Kopylov_Meier_Sharapova_2025, title={Theory of Multimode Squeezed
Light Generation in Lossy Media}, volume={9}, DOI={10.22331/q-2025-02-04-1621},
number={1621}, journal={Quantum}, publisher={Verein zur Forderung des Open Access
Publizierens in den Quantenwissenschaften}, author={Kopylov, Denis A. and Meier,
Torsten and Sharapova, Polina R.}, year={2025} }'
chicago: Kopylov, Denis A., Torsten Meier, and Polina R. Sharapova. “Theory of Multimode
Squeezed Light Generation in Lossy Media.” Quantum 9 (2025). https://doi.org/10.22331/q-2025-02-04-1621.
ieee: 'D. A. Kopylov, T. Meier, and P. R. Sharapova, “Theory of Multimode Squeezed
Light Generation in Lossy Media,” Quantum, vol. 9, Art. no. 1621, 2025,
doi: 10.22331/q-2025-02-04-1621.'
mla: Kopylov, Denis A., et al. “Theory of Multimode Squeezed Light Generation in
Lossy Media.” Quantum, vol. 9, 1621, Verein zur Forderung des Open Access
Publizierens in den Quantenwissenschaften, 2025, doi:10.22331/q-2025-02-04-1621.
short: D.A. Kopylov, T. Meier, P.R. Sharapova, Quantum 9 (2025).
date_created: 2025-02-05T12:57:37Z
date_updated: 2025-09-18T13:22:26Z
department:
- _id: '15'
- _id: '569'
- _id: '170'
- _id: '293'
- _id: '35'
- _id: '230'
- _id: '623'
- _id: '27'
doi: 10.22331/q-2025-02-04-1621
intvolume: ' 9'
language:
- iso: eng
project:
- _id: '266'
name: 'PhoQC: PhoQC: Photonisches Quantencomputing'
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Quantum
publication_identifier:
issn:
- 2521-327X
publication_status: published
publisher: Verein zur Forderung des Open Access Publizierens in den Quantenwissenschaften
status: public
title: Theory of Multimode Squeezed Light Generation in Lossy Media
type: journal_article
user_id: '16199'
volume: 9
year: '2025'
...
---
_id: '62034'
abstract:
- lang: eng
text: 'Effective single-particle theories, such as Hartree–Fock, density functional
theory, and tight-binding, are limited by the computational cost of the self-consistent
field (SCF) procedure, which typically scales cubically with the system size.
This makes large-scale applications impractical without specialized algorithms
and hardware. Here, we present the submatrix and graphical processing unit (GPU)-accelerated
software implementation of the PTB tight-binding potential, realized in the open-source
ptb codebase [M. Mueller, A. Katbashev, and S. Ehlert (2025). “grimme-lab/ptb:
v3.8.1,” Zenodo. https://zenodo.org/records/17015872]. We first benchmark a traditional
diagonalization-based SCF solver against density-matrix-based purification approaches,
systematically varying both system size and computer hardware. Our findings show
that the usage of GPUs permits shifting the boundaries to much larger systems
than previously thought feasible, achieving an overall 10–15-fold performance
speedup. Second, we introduce the implementation of a decomposition-type submatrix
method, specifically designed for efficient operation on mid- to large-sized systems,
to address the computational overhead associated with full-system diagonalization.
We demonstrate that, from a certain dimension (≈104 basis functions) on, our submatrix
method reduces the overall computational cost while maintaining acceptable numerical
accuracy. Our study demonstrates the significance of the interplay between modern
hardware, algorithmic considerations, and novel tight-binding methods, paving
the way for further development in this direction.'
article_number: '132501'
author:
- first_name: Abylay
full_name: Katbashev, Abylay
last_name: Katbashev
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-5397
- first_name: Michael
full_name: Laß, Michael
id: '24135'
last_name: Laß
orcid: 0000-0002-5708-7632
- first_name: Marcel
full_name: Müller, Marcel
last_name: Müller
- first_name: Stefan
full_name: Grimme, Stefan
last_name: Grimme
- first_name: Andreas
full_name: Hansen, Andreas
last_name: Hansen
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Katbashev A, Schade R, Laß M, et al. Submatrix and GPU-accelerated implementation
of density matrix tight-binding. The Journal of Chemical Physics. 2025;163(13).
doi:10.1063/5.0271379
apa: Katbashev, A., Schade, R., Laß, M., Müller, M., Grimme, S., Hansen, A., &
Kühne, T. (2025). Submatrix and GPU-accelerated implementation of density matrix
tight-binding. The Journal of Chemical Physics, 163(13), Article
132501. https://doi.org/10.1063/5.0271379
bibtex: '@article{Katbashev_Schade_Laß_Müller_Grimme_Hansen_Kühne_2025, title={Submatrix
and GPU-accelerated implementation of density matrix tight-binding}, volume={163},
DOI={10.1063/5.0271379}, number={13132501},
journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Katbashev,
Abylay and Schade, Robert and Laß, Michael and Müller, Marcel and Grimme, Stefan
and Hansen, Andreas and Kühne, Thomas}, year={2025} }'
chicago: Katbashev, Abylay, Robert Schade, Michael Laß, Marcel Müller, Stefan Grimme,
Andreas Hansen, and Thomas Kühne. “Submatrix and GPU-Accelerated Implementation
of Density Matrix Tight-Binding.” The Journal of Chemical Physics 163,
no. 13 (2025). https://doi.org/10.1063/5.0271379.
ieee: 'A. Katbashev et al., “Submatrix and GPU-accelerated implementation
of density matrix tight-binding,” The Journal of Chemical Physics, vol.
163, no. 13, Art. no. 132501, 2025, doi: 10.1063/5.0271379.'
mla: Katbashev, Abylay, et al. “Submatrix and GPU-Accelerated Implementation of
Density Matrix Tight-Binding.” The Journal of Chemical Physics, vol. 163,
no. 13, 132501, AIP Publishing, 2025, doi:10.1063/5.0271379.
short: A. Katbashev, R. Schade, M. Laß, M. Müller, S. Grimme, A. Hansen, T. Kühne,
The Journal of Chemical Physics 163 (2025).
date_created: 2025-11-01T00:41:50Z
date_updated: 2025-11-01T00:43:19Z
department:
- _id: '27'
doi: 10.1063/5.0271379
intvolume: ' 163'
issue: '13'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 0021-9606
- 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Submatrix and GPU-accelerated implementation of density matrix tight-binding
type: journal_article
user_id: '75963'
volume: 163
year: '2025'
...
---
_id: '62064'
abstract:
- lang: eng
text: SYCL is an open standard for targeting heterogeneous hardware from C++. In
this work, we evaluate a SYCL implementation for a discontinuous Galerkin discretization
of the 2D shallow water equations targeting CPUs, GPUs, and also FPGAs. The discretization
uses polynomial orders zero to two on unstructured triangular meshes. Separating
memory accesses from the numerical code allow us to optimize data accesses for
the target architecture. A performance analysis shows good portability across
x86 and ARM CPUs, GPUs from different vendors, and even two variants of Intel
Stratix 10 FPGAs. Measuring the energy to solution shows that GPUs yield an up
to 10x higher energy efficiency in terms of degrees of freedom per joule compared
to CPUs. With custom designed caches, FPGAs offer a meaningful complement to the
other architectures with particularly good computational performance on smaller
meshes. FPGAs with High Bandwidth Memory are less affected by bandwidth issues
and have similar energy efficiency as latest generation CPUs.
article_number: '772'
author:
- first_name: Markus
full_name: Büttner, Markus
last_name: Büttner
- first_name: Christoph
full_name: Alt, Christoph
id: '100625'
last_name: Alt
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Harald
full_name: Köstler, Harald
last_name: Köstler
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Vadym
full_name: Aizinger, Vadym
last_name: Aizinger
citation:
ama: Büttner M, Alt C, Kenter T, Köstler H, Plessl C, Aizinger V. Analyzing performance
portability for a SYCL implementation of the 2D shallow water equations. The
Journal of Supercomputing. 2025;81(6). doi:10.1007/s11227-025-07063-7
apa: Büttner, M., Alt, C., Kenter, T., Köstler, H., Plessl, C., & Aizinger,
V. (2025). Analyzing performance portability for a SYCL implementation of the
2D shallow water equations. The Journal of Supercomputing, 81(6),
Article 772. https://doi.org/10.1007/s11227-025-07063-7
bibtex: '@article{Büttner_Alt_Kenter_Köstler_Plessl_Aizinger_2025, title={Analyzing
performance portability for a SYCL implementation of the 2D shallow water equations},
volume={81}, DOI={10.1007/s11227-025-07063-7},
number={6772}, journal={The Journal of Supercomputing}, publisher={Springer Science
and Business Media LLC}, author={Büttner, Markus and Alt, Christoph and Kenter,
Tobias and Köstler, Harald and Plessl, Christian and Aizinger, Vadym}, year={2025}
}'
chicago: Büttner, Markus, Christoph Alt, Tobias Kenter, Harald Köstler, Christian
Plessl, and Vadym Aizinger. “Analyzing Performance Portability for a SYCL Implementation
of the 2D Shallow Water Equations.” The Journal of Supercomputing 81, no.
6 (2025). https://doi.org/10.1007/s11227-025-07063-7.
ieee: 'M. Büttner, C. Alt, T. Kenter, H. Köstler, C. Plessl, and V. Aizinger, “Analyzing
performance portability for a SYCL implementation of the 2D shallow water equations,”
The Journal of Supercomputing, vol. 81, no. 6, Art. no. 772, 2025, doi:
10.1007/s11227-025-07063-7.'
mla: Büttner, Markus, et al. “Analyzing Performance Portability for a SYCL Implementation
of the 2D Shallow Water Equations.” The Journal of Supercomputing, vol.
81, no. 6, 772, Springer Science and Business Media LLC, 2025, doi:10.1007/s11227-025-07063-7.
short: M. Büttner, C. Alt, T. Kenter, H. Köstler, C. Plessl, V. Aizinger, The Journal
of Supercomputing 81 (2025).
date_created: 2025-11-04T09:37:50Z
date_updated: 2025-11-04T09:48:10Z
department:
- _id: '27'
- _id: '518'
doi: 10.1007/s11227-025-07063-7
intvolume: ' 81'
issue: '6'
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
publication: The Journal of Supercomputing
publication_identifier:
issn:
- 1573-0484
publication_status: published
publisher: Springer Science and Business Media LLC
quality_controlled: '1'
status: public
title: Analyzing performance portability for a SYCL implementation of the 2D shallow
water equations
type: journal_article
user_id: '3145'
volume: 81
year: '2025'
...
---
_id: '62066'
abstract:
- lang: eng
text: In the context of high-performance computing (HPC) for distributed workloads,
individual field-programmable gate arrays (FPGAs) need efficient ways to exchange
data, which requires network infrastructure and software abstractions. Dedicated
multi-FPGA clusters provide inter-FPGA networks for direct device to device communication.
The oneAPI high-level synthesis toolchain offers I/O pipes to allow user kernels
to interact with the networking ports of the FPGA board. In this work, we evaluate
using oneAPI I/O pipes for direct FPGA-to-FPGA communication by scaling a SYCL
implementation of a Jacobi solver on up to 25 FPGAs in the Noctua 2 cluster. We
see good results in weak and strong scaling experiments.
author:
- first_name: Christoph
full_name: Alt, Christoph
id: '100625'
last_name: Alt
- 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: 'Alt C, Plessl C, Kenter T. Evaluating oneAPI I/O Pipes in a Case Study of
Scaling a SYCL Jacobi Solver to multiple FPGAs. In: Proceedings of the 13th
International Workshop on OpenCL and SYCL. IWOCL ’25. Association for Computing
Machinery; 2025. doi:10.1145/3731125.3731131'
apa: Alt, C., Plessl, C., & Kenter, T. (2025). Evaluating oneAPI I/O Pipes in
a Case Study of Scaling a SYCL Jacobi Solver to multiple FPGAs. Proceedings
of the 13th International Workshop on OpenCL and SYCL. https://doi.org/10.1145/3731125.3731131
bibtex: '@inproceedings{Alt_Plessl_Kenter_2025, place={New York, NY, USA}, series={IWOCL
’25}, title={Evaluating oneAPI I/O Pipes in a Case Study of Scaling a SYCL Jacobi
Solver to multiple FPGAs}, DOI={10.1145/3731125.3731131},
booktitle={Proceedings of the 13th International Workshop on OpenCL and SYCL},
publisher={Association for Computing Machinery}, author={Alt, Christoph and Plessl,
Christian and Kenter, Tobias}, year={2025}, collection={IWOCL ’25} }'
chicago: 'Alt, Christoph, Christian Plessl, and Tobias Kenter. “Evaluating OneAPI
I/O Pipes in a Case Study of Scaling a SYCL Jacobi Solver to Multiple FPGAs.”
In Proceedings of the 13th International Workshop on OpenCL and SYCL. IWOCL
’25. New York, NY, USA: Association for Computing Machinery, 2025. https://doi.org/10.1145/3731125.3731131.'
ieee: 'C. Alt, C. Plessl, and T. Kenter, “Evaluating oneAPI I/O Pipes in a Case
Study of Scaling a SYCL Jacobi Solver to multiple FPGAs,” 2025, doi: 10.1145/3731125.3731131.'
mla: Alt, Christoph, et al. “Evaluating OneAPI I/O Pipes in a Case Study of Scaling
a SYCL Jacobi Solver to Multiple FPGAs.” Proceedings of the 13th International
Workshop on OpenCL and SYCL, Association for Computing Machinery, 2025, doi:10.1145/3731125.3731131.
short: 'C. Alt, C. Plessl, T. Kenter, in: Proceedings of the 13th International
Workshop on OpenCL and SYCL, Association for Computing Machinery, New York, NY,
USA, 2025.'
date_created: 2025-11-04T09:45:23Z
date_updated: 2025-11-04T09:47:26Z
department:
- _id: '27'
- _id: '518'
doi: 10.1145/3731125.3731131
keyword:
- Multi-FPGA
- High-level Synthesis
- oneAPI
- FPGA
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
place: New York, NY, USA
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Proceedings of the 13th International Workshop on OpenCL and SYCL
publication_identifier:
isbn:
- '9798400713606'
publisher: Association for Computing Machinery
quality_controlled: '1'
series_title: IWOCL ’25
status: public
title: Evaluating oneAPI I/O Pipes in a Case Study of Scaling a SYCL Jacobi Solver
to multiple FPGAs
type: conference
user_id: '3145'
year: '2025'
...
---
_id: '62065'
author:
- first_name: Shivam
full_name: Sundriyal, Shivam
last_name: Sundriyal
- first_name: Markus
full_name: Büttner, Markus
last_name: Büttner
- first_name: Christoph
full_name: Alt, Christoph
id: '100625'
last_name: Alt
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Vadym
full_name: Aizinger, Vadym
last_name: Aizinger
citation:
ama: 'Sundriyal S, Büttner M, Alt C, Kenter T, Aizinger V. Adaptive Spectral Block
Floating Point for Discontinuous Galerkin Methods. In: 2025 IEEE High Performance
Extreme Computing Conference (HPEC). IEEE; 2025. doi:10.1109/hpec67600.2025.11196195'
apa: Sundriyal, S., Büttner, M., Alt, C., Kenter, T., & Aizinger, V. (2025).
Adaptive Spectral Block Floating Point for Discontinuous Galerkin Methods. 2025
IEEE High Performance Extreme Computing Conference (HPEC). https://doi.org/10.1109/hpec67600.2025.11196195
bibtex: '@inproceedings{Sundriyal_Büttner_Alt_Kenter_Aizinger_2025, title={Adaptive
Spectral Block Floating Point for Discontinuous Galerkin Methods}, DOI={10.1109/hpec67600.2025.11196195},
booktitle={2025 IEEE High Performance Extreme Computing Conference (HPEC)}, publisher={IEEE},
author={Sundriyal, Shivam and Büttner, Markus and Alt, Christoph and Kenter, Tobias
and Aizinger, Vadym}, year={2025} }'
chicago: Sundriyal, Shivam, Markus Büttner, Christoph Alt, Tobias Kenter, and Vadym
Aizinger. “Adaptive Spectral Block Floating Point for Discontinuous Galerkin Methods.”
In 2025 IEEE High Performance Extreme Computing Conference (HPEC). IEEE,
2025. https://doi.org/10.1109/hpec67600.2025.11196195.
ieee: 'S. Sundriyal, M. Büttner, C. Alt, T. Kenter, and V. Aizinger, “Adaptive Spectral
Block Floating Point for Discontinuous Galerkin Methods,” 2025, doi: 10.1109/hpec67600.2025.11196195.'
mla: Sundriyal, Shivam, et al. “Adaptive Spectral Block Floating Point for Discontinuous
Galerkin Methods.” 2025 IEEE High Performance Extreme Computing Conference
(HPEC), IEEE, 2025, doi:10.1109/hpec67600.2025.11196195.
short: 'S. Sundriyal, M. Büttner, C. Alt, T. Kenter, V. Aizinger, in: 2025 IEEE
High Performance Extreme Computing Conference (HPEC), IEEE, 2025.'
date_created: 2025-11-04T09:43:18Z
date_updated: 2025-11-04T09:48:46Z
department:
- _id: '27'
- _id: '518'
doi: 10.1109/hpec67600.2025.11196195
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: 2025 IEEE High Performance Extreme Computing Conference (HPEC)
publication_status: published
publisher: IEEE
quality_controlled: '1'
status: public
title: Adaptive Spectral Block Floating Point for Discontinuous Galerkin Methods
type: conference
user_id: '3145'
year: '2025'
...
---
_id: '62862'
abstract:
- lang: eng
text: Exciton polariton condensates are macroscopic coherent states in which
topological excitations can be observed. In this work, we observe the excitation
of the vortices and realize tuning the topological charge by manipulating the
pumping configurations. Using a digital micromirror device, we constructed an
annular pumping pattern where the inner and outer rings can be easily tuned. Both
the number and the topological charge of the vortices can be changed by slightly
tuning the inner ring position against the outer ring. The experimental results
can be reproduced in theory by the Gross–Pitaevskii equation. Our work offers
to generate and manipulate vortices in exciton polariton condensates using a straightforward
optical method.
article_number: '121103'
author:
- first_name: Qiang
full_name: Ai, Qiang
last_name: Ai
- first_name: Xuekai
full_name: Ma, Xuekai
id: '59416'
last_name: Ma
- first_name: Franziska
full_name: Barkhausen, Franziska
id: '63631'
last_name: Barkhausen
- first_name: Xiaokun
full_name: Zhai, Xiaokun
last_name: Zhai
- first_name: Chunzi
full_name: Xing, Chunzi
last_name: Xing
- first_name: Xinmiao
full_name: Yang, Xinmiao
last_name: Yang
- first_name: Peilin
full_name: Wang, Peilin
last_name: Wang
- first_name: Tianyu
full_name: Liu, Tianyu
last_name: Liu
- first_name: Yong
full_name: Zhang, Yong
last_name: Zhang
- first_name: Yazhou
full_name: Gu, Yazhou
last_name: Gu
- first_name: Peigang
full_name: Li, Peigang
last_name: Li
- first_name: Zhitong
full_name: Li, Zhitong
last_name: Li
- first_name: Zacharias
full_name: Hatzopoulos, Zacharias
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: Tingge
full_name: Gao, Tingge
last_name: Gao
citation:
ama: Ai Q, Ma X, Barkhausen F, et al. Tuning polariton vortices in an asymmetric
ring potential. Applied Physics Letters. 2025;127(12). doi:10.1063/5.0287076
apa: Ai, Q., Ma, X., Barkhausen, F., Zhai, X., Xing, C., Yang, X., Wang, P., Liu,
T., Zhang, Y., Gu, Y., Li, P., Li, Z., Hatzopoulos, Z., Savvidis, P. G., Schumacher,
S., & Gao, T. (2025). Tuning polariton vortices in an asymmetric ring potential.
Applied Physics Letters, 127(12), Article 121103. https://doi.org/10.1063/5.0287076
bibtex: '@article{Ai_Ma_Barkhausen_Zhai_Xing_Yang_Wang_Liu_Zhang_Gu_et al._2025,
title={Tuning polariton vortices in an asymmetric ring potential}, volume={127},
DOI={10.1063/5.0287076}, number={12121103},
journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Ai, Qiang
and Ma, Xuekai and Barkhausen, Franziska and Zhai, Xiaokun and Xing, Chunzi and
Yang, Xinmiao and Wang, Peilin and Liu, Tianyu and Zhang, Yong and Gu, Yazhou
and et al.}, year={2025} }'
chicago: Ai, Qiang, Xuekai Ma, Franziska Barkhausen, Xiaokun Zhai, Chunzi Xing,
Xinmiao Yang, Peilin Wang, et al. “Tuning Polariton Vortices in an Asymmetric
Ring Potential.” Applied Physics Letters 127, no. 12 (2025). https://doi.org/10.1063/5.0287076.
ieee: 'Q. Ai et al., “Tuning polariton vortices in an asymmetric ring potential,”
Applied Physics Letters, vol. 127, no. 12, Art. no. 121103, 2025, doi:
10.1063/5.0287076.'
mla: Ai, Qiang, et al. “Tuning Polariton Vortices in an Asymmetric Ring Potential.”
Applied Physics Letters, vol. 127, no. 12, 121103, AIP Publishing, 2025,
doi:10.1063/5.0287076.
short: Q. Ai, X. Ma, F. Barkhausen, X. Zhai, C. Xing, X. Yang, P. Wang, T. Liu,
Y. Zhang, Y. Gu, P. Li, Z. Li, Z. Hatzopoulos, P.G. Savvidis, S. Schumacher, T.
Gao, Applied Physics Letters 127 (2025).
date_created: 2025-12-04T12:25:12Z
date_updated: 2025-12-04T12:27:02Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '705'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1063/5.0287076
intvolume: ' 127'
issue: '12'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Applied Physics Letters
publication_identifier:
issn:
- 0003-6951
- 1077-3118
publication_status: published
publisher: AIP Publishing
status: public
title: Tuning polariton vortices in an asymmetric ring potential
type: journal_article
user_id: '16199'
volume: 127
year: '2025'
...
---
_id: '60568'
article_number: '122776'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- first_name: S.
full_name: Kollmann, S.
last_name: Kollmann
- 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: Guido
full_name: Grundmeier, Guido
id: '194'
last_name: Grundmeier
citation:
ama: Bocchini A, Kollmann S, Gerstmann U, Schmidt WG, Grundmeier G. Phosphonic acid
adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si23.svg"
display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline"
id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline"
id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math>
surfaces. Surface Science. 2025;760. doi:10.1016/j.susc.2025.122776
apa: Bocchini, A., Kollmann, S., Gerstmann, U., Schmidt, W. G., & Grundmeier,
G. (2025). Phosphonic acid adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"
altimg="si23.svg" display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline"
id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline"
id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math>
surfaces. Surface Science, 760, Article 122776. https://doi.org/10.1016/j.susc.2025.122776
bibtex: '@article{Bocchini_Kollmann_Gerstmann_Schmidt_Grundmeier_2025, title={Phosphonic
acid adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"
altimg="si23.svg" display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline"
id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline"
id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math>
surfaces}, volume={760}, DOI={10.1016/j.susc.2025.122776},
number={122776}, journal={Surface Science}, publisher={Elsevier BV}, author={Bocchini,
Adriana and Kollmann, S. and Gerstmann, Uwe and Schmidt, Wolf Gero and Grundmeier,
Guido}, year={2025} }'
chicago: Bocchini, Adriana, S. Kollmann, Uwe Gerstmann, Wolf Gero Schmidt, and Guido
Grundmeier. “Phosphonic Acid Adsorption on <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"
Altimg="si23.Svg" Display="inline" Id="d1e564"><mml:Mi>α</Mml:Mi></Mml:Math>-Bi<mml:Math
Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML" Altimg="si24.Svg" Display="inline"
Id="d1e569"><mml:Msub><mml:Mrow/><mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Mrow></Mml:Msub></Mml:Math>O<mml:Math
Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML" Altimg="si25.Svg" Display="inline"
Id="d1e577"><mml:Msub><mml:Mrow/><mml:Mrow><mml:Mn>3</Mml:Mn></Mml:Mrow></Mml:Msub></Mml:Math>
Surfaces.” Surface Science 760 (2025). https://doi.org/10.1016/j.susc.2025.122776.
ieee: 'A. Bocchini, S. Kollmann, U. Gerstmann, W. G. Schmidt, and G. Grundmeier,
“Phosphonic acid adsorption on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"
altimg="si23.svg" display="inline" id="d1e564"><mml:mi>α</mml:mi></mml:math>-Bi<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg" display="inline"
id="d1e569"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>O<mml:math
xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si25.svg" display="inline"
id="d1e577"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math>
surfaces,” Surface Science, vol. 760, Art. no. 122776, 2025, doi: 10.1016/j.susc.2025.122776.'
mla: Bocchini, Adriana, et al. “Phosphonic Acid Adsorption on <mml:Math Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML"
Altimg="si23.Svg" Display="inline" Id="d1e564"><mml:Mi>α</Mml:Mi></Mml:Math>-Bi<mml:Math
Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML" Altimg="si24.Svg" Display="inline"
Id="d1e569"><mml:Msub><mml:Mrow/><mml:Mrow><mml:Mn>2</Mml:Mn></Mml:Mrow></Mml:Msub></Mml:Math>O<mml:Math
Xmlns:Mml="http://Www.W3.Org/1998/Math/MathML" Altimg="si25.Svg" Display="inline"
Id="d1e577"><mml:Msub><mml:Mrow/><mml:Mrow><mml:Mn>3</Mml:Mn></Mml:Mrow></Mml:Msub></Mml:Math>
Surfaces.” Surface Science, vol. 760, 122776, Elsevier BV, 2025, doi:10.1016/j.susc.2025.122776.
short: A. Bocchini, S. Kollmann, U. Gerstmann, W.G. Schmidt, G. Grundmeier, Surface
Science 760 (2025).
date_created: 2025-07-09T09:23:04Z
date_updated: 2025-12-05T13:34:10Z
department:
- _id: '15'
- _id: '2'
- _id: '230'
- _id: '295'
- _id: '790'
- _id: '302'
- _id: '429'
- _id: '35'
- _id: '170'
- _id: '27'
doi: 10.1016/j.susc.2025.122776
intvolume: ' 760'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://doi.org/10.1016/j.susc.2025.122776
oa: '1'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
name: 'TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden
Konzepten zu funktionellen Strukturen'
- _id: '55'
name: 'TRR 142 - B: TRR 142 - Project Area B'
- _id: '54'
name: 'TRR 142 - A: TRR 142 - Project Area A'
- _id: '168'
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: Surface Science
publication_identifier:
issn:
- 0039-6028
publication_status: published
publisher: Elsevier BV
status: public
title: Phosphonic acid adsorption on α-Bi2O3
surfaces
type: journal_article
user_id: '16199'
volume: 760
year: '2025'
...