---
_id: '50172'
abstract:
- lang: eng
  text: "Viscous hydrodynamics serves as a successful mesoscopic description of the\r\nQuark-Gluon
    Plasma produced in relativistic heavy-ion collisions. In order to\r\ninvestigate,
    how such an effective description emerges from the underlying\r\nmicroscopic dynamics
    we calculate the hydrodynamic and non-hydrodynamic modes\r\nof linear response
    in the sound channel from a first-principle calculation in\r\nkinetic theory.
    We do this with a new approach wherein we discretize the\r\ncollision kernel to
    directly calculate eigenvalues and eigenmodes of the\r\nevolution operator. This
    allows us to study the Green's functions at any point\r\nin the complex frequency
    space. Our study focuses on scalar theory with quartic\r\ninteraction and we find
    that the analytic structure of Green's functions in the\r\ncomplex plane is far
    more complicated than just poles or cuts which is a first\r\nstep towards an equivalent
    study in QCD kinetic theory."
author:
- first_name: Stephan
  full_name: Ochsenfeld, Stephan
  last_name: Ochsenfeld
- first_name: Sören
  full_name: Schlichting, Sören
  last_name: Schlichting
citation:
  ama: Ochsenfeld S, Schlichting S. Hydrodynamic and Non-hydrodynamic Excitations
    in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory. <i>arXiv:230804491</i>.
    Published online 2023.
  apa: Ochsenfeld, S., &#38; Schlichting, S. (2023). Hydrodynamic and Non-hydrodynamic
    Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory.
    In <i>arXiv:2308.04491</i>.
  bibtex: '@article{Ochsenfeld_Schlichting_2023, title={Hydrodynamic and Non-hydrodynamic
    Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory},
    journal={arXiv:2308.04491}, author={Ochsenfeld, Stephan and Schlichting, Sören},
    year={2023} }'
  chicago: Ochsenfeld, Stephan, and Sören Schlichting. “Hydrodynamic and Non-Hydrodynamic
    Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory.”
    <i>ArXiv:2308.04491</i>, 2023.
  ieee: S. Ochsenfeld and S. Schlichting, “Hydrodynamic and Non-hydrodynamic Excitations
    in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory,” <i>arXiv:2308.04491</i>.
    2023.
  mla: Ochsenfeld, Stephan, and Sören Schlichting. “Hydrodynamic and Non-Hydrodynamic
    Excitations in Kinetic Theory -- A  Numerical Analysis in Scalar Field Theory.”
    <i>ArXiv:2308.04491</i>, 2023.
  short: S. Ochsenfeld, S. Schlichting, ArXiv:2308.04491 (2023).
date_created: 2024-01-04T08:47:38Z
date_updated: 2024-01-04T08:47:47Z
department:
- _id: '27'
external_id:
  arxiv:
  - '2308.04491'
language:
- iso: eng
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2308.04491
status: public
title: Hydrodynamic and Non-hydrodynamic Excitations in Kinetic Theory -- A  Numerical
  Analysis in Scalar Field Theory
type: preprint
user_id: '67287'
year: '2023'
...
---
_id: '50221'
abstract:
- lang: eng
  text: "Memory Gym presents a suite of 2D partially observable environments, namely\r\nMortar
    Mayhem, Mystery Path, and Searing Spotlights, designed to benchmark\r\nmemory
    capabilities in decision-making agents. These environments, originally\r\nwith
    finite tasks, are expanded into innovative, endless formats, mirroring the\r\nescalating
    challenges of cumulative memory games such as ``I packed my bag''.\r\nThis progression
    in task design shifts the focus from merely assessing sample\r\nefficiency to
    also probing the levels of memory effectiveness in dynamic,\r\nprolonged scenarios.
    To address the gap in available memory-based Deep\r\nReinforcement Learning baselines,
    we introduce an implementation that\r\nintegrates Transformer-XL (TrXL) with Proximal
    Policy Optimization. This\r\napproach utilizes TrXL as a form of episodic memory,
    employing a sliding window\r\ntechnique. Our comparative study between the Gated
    Recurrent Unit (GRU) and\r\nTrXL reveals varied performances across different
    settings. TrXL, on the finite\r\nenvironments, demonstrates superior sample efficiency
    in Mystery Path and\r\noutperforms in Mortar Mayhem. However, GRU is more efficient
    on Searing\r\nSpotlights. Most notably, in all endless tasks, GRU makes a remarkable\r\nresurgence,
    consistently outperforming TrXL by significant margins. Website and\r\nSource
    Code: https://github.com/MarcoMeter/endless-memory-gym/"
author:
- first_name: Marco
  full_name: Pleines, Marco
  last_name: Pleines
- first_name: Matthias
  full_name: Pallasch, Matthias
  last_name: Pallasch
- first_name: Frank
  full_name: Zimmer, Frank
  last_name: Zimmer
- first_name: Mike
  full_name: Preuss, Mike
  last_name: Preuss
citation:
  ama: 'Pleines M, Pallasch M, Zimmer F, Preuss M. Memory Gym: Towards Endless Tasks
    to Benchmark Memory Capabilities of  Agents. <i>arXiv:230917207</i>. Published
    online 2023.'
  apa: 'Pleines, M., Pallasch, M., Zimmer, F., &#38; Preuss, M. (2023). Memory Gym:
    Towards Endless Tasks to Benchmark Memory Capabilities of  Agents. In <i>arXiv:2309.17207</i>.'
  bibtex: '@article{Pleines_Pallasch_Zimmer_Preuss_2023, title={Memory Gym: Towards
    Endless Tasks to Benchmark Memory Capabilities of  Agents}, journal={arXiv:2309.17207},
    author={Pleines, Marco and Pallasch, Matthias and Zimmer, Frank and Preuss, Mike},
    year={2023} }'
  chicago: 'Pleines, Marco, Matthias Pallasch, Frank Zimmer, and Mike Preuss. “Memory
    Gym: Towards Endless Tasks to Benchmark Memory Capabilities of  Agents.” <i>ArXiv:2309.17207</i>,
    2023.'
  ieee: 'M. Pleines, M. Pallasch, F. Zimmer, and M. Preuss, “Memory Gym: Towards Endless
    Tasks to Benchmark Memory Capabilities of  Agents,” <i>arXiv:2309.17207</i>. 2023.'
  mla: 'Pleines, Marco, et al. “Memory Gym: Towards Endless Tasks to Benchmark Memory
    Capabilities of  Agents.” <i>ArXiv:2309.17207</i>, 2023.'
  short: M. Pleines, M. Pallasch, F. Zimmer, M. Preuss, ArXiv:2309.17207 (2023).
date_created: 2024-01-05T12:38:42Z
date_updated: 2024-01-05T12:39:50Z
department:
- _id: '27'
external_id:
  arxiv:
  - '2309.17207'
language:
- iso: eng
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2309.17207
status: public
title: 'Memory Gym: Towards Endless Tasks to Benchmark Memory Capabilities of  Agents'
type: preprint
user_id: '67287'
year: '2023'
...
---
_id: '43439'
abstract:
- lang: eng
  text: "This preprint makes the claim of having computed the $9^{th}$ Dedekind\r\nNumber.
    This was done by building an efficient FPGA Accelerator for the core\r\noperation
    of the process, and parallelizing it on the Noctua 2 Supercluster at\r\nPaderborn
    University. The resulting value is\r\n286386577668298411128469151667598498812366.
    This value can be verified in two\r\nsteps. We have made the data file containing
    the 490M results available, each\r\nof which can be verified separately on CPU,
    and the whole file sums to our\r\nproposed value."
author:
- first_name: Lennart
  full_name: Van Hirtum, Lennart
  last_name: Van Hirtum
- first_name: Patrick
  full_name: De Causmaecker, Patrick
  last_name: De Causmaecker
- first_name: Jens
  full_name: Goemaere, Jens
  last_name: Goemaere
- first_name: Tobias
  full_name: Kenter, Tobias
  id: '3145'
  last_name: Kenter
- first_name: Heinrich
  full_name: Riebler, Heinrich
  id: '8961'
  last_name: Riebler
- first_name: Michael
  full_name: Lass, Michael
  id: '24135'
  last_name: Lass
  orcid: 0000-0002-5708-7632
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
citation:
  ama: Van Hirtum L, De Causmaecker P, Goemaere J, et al. A computation of D(9) using
    FPGA Supercomputing. <i>arXiv:230403039</i>. Published online 2023.
  apa: Van Hirtum, L., De Causmaecker, P., Goemaere, J., Kenter, T., Riebler, H.,
    Lass, M., &#38; Plessl, C. (2023). A computation of D(9) using FPGA Supercomputing.
    In <i>arXiv:2304.03039</i>.
  bibtex: '@article{Van Hirtum_De Causmaecker_Goemaere_Kenter_Riebler_Lass_Plessl_2023,
    title={A computation of D(9) using FPGA Supercomputing}, journal={arXiv:2304.03039},
    author={Van Hirtum, Lennart and De Causmaecker, Patrick and Goemaere, Jens and
    Kenter, Tobias and Riebler, Heinrich and Lass, Michael and Plessl, Christian},
    year={2023} }'
  chicago: Van Hirtum, Lennart, Patrick De Causmaecker, Jens Goemaere, Tobias Kenter,
    Heinrich Riebler, Michael Lass, and Christian Plessl. “A Computation of D(9) Using
    FPGA Supercomputing.” <i>ArXiv:2304.03039</i>, 2023.
  ieee: L. Van Hirtum <i>et al.</i>, “A computation of D(9) using FPGA Supercomputing,”
    <i>arXiv:2304.03039</i>. 2023.
  mla: Van Hirtum, Lennart, et al. “A Computation of D(9) Using FPGA Supercomputing.”
    <i>ArXiv:2304.03039</i>, 2023.
  short: L. Van Hirtum, P. De Causmaecker, J. Goemaere, T. Kenter, H. Riebler, M.
    Lass, C. Plessl, ArXiv:2304.03039 (2023).
date_created: 2023-04-08T11:05:29Z
date_updated: 2024-01-22T09:56:42Z
department:
- _id: '27'
- _id: '518'
external_id:
  arxiv:
  - '2304.03039'
language:
- iso: eng
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2304.03039
status: public
title: A computation of D(9) using FPGA Supercomputing
type: preprint
user_id: '3145'
year: '2023'
...
---
_id: '46188'
author:
- first_name: Jennifer
  full_name: Faj, Jennifer
  id: '78722'
  last_name: Faj
- first_name: Tobias
  full_name: Kenter, Tobias
  id: '3145'
  last_name: Kenter
- first_name: Sara
  full_name: Faghih-Naini, Sara
  last_name: Faghih-Naini
- 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: 'Faj J, Kenter T, Faghih-Naini S, Plessl C, Aizinger V. Scalable Multi-FPGA
    Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured Meshes.
    In: <i>Proceedings of the Platform for Advanced Scientific Computing Conference
    (PASC)</i>. ACM; 2023. doi:<a href="https://doi.org/10.1145/3592979.3593407">10.1145/3592979.3593407</a>'
  apa: Faj, J., Kenter, T., Faghih-Naini, S., Plessl, C., &#38; Aizinger, V. (2023).
    Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on
    Unstructured Meshes. <i>Proceedings of the Platform for Advanced Scientific Computing
    Conference (PASC)</i>. <a href="https://doi.org/10.1145/3592979.3593407">https://doi.org/10.1145/3592979.3593407</a>
  bibtex: '@inproceedings{Faj_Kenter_Faghih-Naini_Plessl_Aizinger_2023, title={Scalable
    Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured
    Meshes}, DOI={<a href="https://doi.org/10.1145/3592979.3593407">10.1145/3592979.3593407</a>},
    booktitle={Proceedings of the Platform for Advanced Scientific Computing Conference
    (PASC)}, publisher={ACM}, author={Faj, Jennifer and Kenter, Tobias and Faghih-Naini,
    Sara and Plessl, Christian and Aizinger, Vadym}, year={2023} }'
  chicago: Faj, Jennifer, Tobias Kenter, Sara Faghih-Naini, Christian Plessl, and
    Vadym Aizinger. “Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water
    Model on Unstructured Meshes.” In <i>Proceedings of the Platform for Advanced
    Scientific Computing Conference (PASC)</i>. ACM, 2023. <a href="https://doi.org/10.1145/3592979.3593407">https://doi.org/10.1145/3592979.3593407</a>.
  ieee: 'J. Faj, T. Kenter, S. Faghih-Naini, C. Plessl, and V. Aizinger, “Scalable
    Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model on Unstructured
    Meshes,” 2023, doi: <a href="https://doi.org/10.1145/3592979.3593407">10.1145/3592979.3593407</a>.'
  mla: Faj, Jennifer, et al. “Scalable Multi-FPGA Design of a Discontinuous Galerkin
    Shallow-Water Model on Unstructured Meshes.” <i>Proceedings of the Platform for
    Advanced Scientific Computing Conference (PASC)</i>, ACM, 2023, doi:<a href="https://doi.org/10.1145/3592979.3593407">10.1145/3592979.3593407</a>.
  short: 'J. Faj, T. Kenter, S. Faghih-Naini, C. Plessl, V. Aizinger, in: Proceedings
    of the Platform for Advanced Scientific Computing Conference (PASC), ACM, 2023.'
date_created: 2023-07-28T09:42:14Z
date_updated: 2024-04-17T08:09:39Z
department:
- _id: '27'
- _id: '518'
doi: 10.1145/3592979.3593407
language:
- iso: eng
main_file_link:
- url: https://dl.acm.org/doi/pdf/10.1145/3592979.3593407
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Proceedings of the Platform for Advanced Scientific Computing Conference
  (PASC)
publication_status: published
publisher: ACM
quality_controlled: '1'
related_material:
  link:
  - description: Open Access available via this link.
    relation: other
    url: https://www.sighpc.org/for-our-community/acm-open-tocs/pasc23-open-toc
status: public
title: Scalable Multi-FPGA Design of a Discontinuous Galerkin Shallow-Water Model
  on Unstructured Meshes
type: conference
user_id: '3145'
year: '2023'
...
---
_id: '46189'
author:
- first_name: Charles
  full_name: Prouveur, Charles
  last_name: Prouveur
- first_name: Matthieu
  full_name: Haefele, Matthieu
  last_name: Haefele
- first_name: Tobias
  full_name: Kenter, Tobias
  id: '3145'
  last_name: Kenter
- first_name: Nils
  full_name: Voss, Nils
  last_name: Voss
citation:
  ama: 'Prouveur C, Haefele M, Kenter T, Voss N. FPGA Acceleration for HPC Supercapacitor
    Simulations. In: <i>Proceedings of the Platform for Advanced Scientific Computing
    Conference (PASC)</i>. ACM; 2023. doi:<a href="https://doi.org/10.1145/3592979.3593419">10.1145/3592979.3593419</a>'
  apa: Prouveur, C., Haefele, M., Kenter, T., &#38; Voss, N. (2023). FPGA Acceleration
    for HPC Supercapacitor Simulations. <i>Proceedings of the Platform for Advanced
    Scientific Computing Conference (PASC)</i>. <a href="https://doi.org/10.1145/3592979.3593419">https://doi.org/10.1145/3592979.3593419</a>
  bibtex: '@inproceedings{Prouveur_Haefele_Kenter_Voss_2023, title={FPGA Acceleration
    for HPC Supercapacitor Simulations}, DOI={<a href="https://doi.org/10.1145/3592979.3593419">10.1145/3592979.3593419</a>},
    booktitle={Proceedings of the Platform for Advanced Scientific Computing Conference
    (PASC)}, publisher={ACM}, author={Prouveur, Charles and Haefele, Matthieu and
    Kenter, Tobias and Voss, Nils}, year={2023} }'
  chicago: Prouveur, Charles, Matthieu Haefele, Tobias Kenter, and Nils Voss. “FPGA
    Acceleration for HPC Supercapacitor Simulations.” In <i>Proceedings of the Platform
    for Advanced Scientific Computing Conference (PASC)</i>. ACM, 2023. <a href="https://doi.org/10.1145/3592979.3593419">https://doi.org/10.1145/3592979.3593419</a>.
  ieee: 'C. Prouveur, M. Haefele, T. Kenter, and N. Voss, “FPGA Acceleration for HPC
    Supercapacitor Simulations,” 2023, doi: <a href="https://doi.org/10.1145/3592979.3593419">10.1145/3592979.3593419</a>.'
  mla: Prouveur, Charles, et al. “FPGA Acceleration for HPC Supercapacitor Simulations.”
    <i>Proceedings of the Platform for Advanced Scientific Computing Conference (PASC)</i>,
    ACM, 2023, doi:<a href="https://doi.org/10.1145/3592979.3593419">10.1145/3592979.3593419</a>.
  short: 'C. Prouveur, M. Haefele, T. Kenter, N. Voss, in: Proceedings of the Platform
    for Advanced Scientific Computing Conference (PASC), ACM, 2023.'
date_created: 2023-07-28T09:46:25Z
date_updated: 2024-04-17T08:10:51Z
department:
- _id: '27'
- _id: '518'
doi: 10.1145/3592979.3593419
language:
- iso: eng
main_file_link:
- url: https://dl.acm.org/doi/pdf/10.1145/3592979.3593419
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Proceedings of the Platform for Advanced Scientific Computing Conference
  (PASC)
publication_status: published
publisher: ACM
quality_controlled: '1'
related_material:
  link:
  - description: Open Access available via this link.
    relation: other
    url: ' https://www.sighpc.org/for-our-community/acm-open-tocs/pasc23-open-toc '
status: public
title: FPGA Acceleration for HPC Supercapacitor Simulations
type: conference
user_id: '3145'
year: '2023'
...
---
_id: '45893'
author:
- first_name: Tim
  full_name: Hansmeier, Tim
  id: '49992'
  last_name: Hansmeier
  orcid: 0000-0003-1377-3339
- first_name: Tobias
  full_name: Kenter, Tobias
  id: '3145'
  last_name: Kenter
- first_name: Marius
  full_name: Meyer, Marius
  id: '40778'
  last_name: Meyer
- first_name: Heinrich
  full_name: Riebler, Heinrich
  id: '8961'
  last_name: Riebler
- first_name: Marco
  full_name: Platzner, Marco
  id: '398'
  last_name: Platzner
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
citation:
  ama: 'Hansmeier T, Kenter T, Meyer M, Riebler H, Platzner M, Plessl C. Compute Centers
    I: Heterogeneous Execution Environments. In: Haake C-J, Meyer auf der Heide F,
    Platzner M, Wachsmuth H, Wehrheim H, eds. <i>On-The-Fly Computing -- Individualized
    IT-Services in Dynamic Markets</i>. Vol 412. Verlagsschriftenreihe des Heinz Nixdorf
    Instituts. Heinz Nixdorf Institut, Universität Paderborn; 2023:165-182. doi:<a
    href="https://doi.org/10.5281/zenodo.8068642">10.5281/zenodo.8068642</a>'
  apa: 'Hansmeier, T., Kenter, T., Meyer, M., Riebler, H., Platzner, M., &#38; Plessl,
    C. (2023). Compute Centers I: Heterogeneous Execution Environments. In C.-J. Haake,
    F. Meyer auf der Heide, M. Platzner, H. Wachsmuth, &#38; H. Wehrheim (Eds.), <i>On-The-Fly
    Computing -- Individualized IT-services in dynamic markets</i> (Vol. 412, pp.
    165–182). Heinz Nixdorf Institut, Universität Paderborn. <a href="https://doi.org/10.5281/zenodo.8068642">https://doi.org/10.5281/zenodo.8068642</a>'
  bibtex: '@inbook{Hansmeier_Kenter_Meyer_Riebler_Platzner_Plessl_2023, place={Paderborn},
    series={Verlagsschriftenreihe des Heinz Nixdorf Instituts}, title={Compute Centers
    I: Heterogeneous Execution Environments}, volume={412}, DOI={<a href="https://doi.org/10.5281/zenodo.8068642">10.5281/zenodo.8068642</a>},
    booktitle={On-The-Fly Computing -- Individualized IT-services in dynamic markets},
    publisher={Heinz Nixdorf Institut, Universität Paderborn}, author={Hansmeier,
    Tim and Kenter, Tobias and Meyer, Marius and Riebler, Heinrich and Platzner, Marco
    and Plessl, Christian}, editor={Haake, Claus-Jochen and Meyer auf der Heide, Friedhelm
    and Platzner, Marco and Wachsmuth, Henning and Wehrheim, Heike}, year={2023},
    pages={165–182}, collection={Verlagsschriftenreihe des Heinz Nixdorf Instituts}
    }'
  chicago: 'Hansmeier, Tim, Tobias Kenter, Marius Meyer, Heinrich Riebler, Marco Platzner,
    and Christian Plessl. “Compute Centers I: Heterogeneous Execution Environments.”
    In <i>On-The-Fly Computing -- Individualized IT-Services in Dynamic Markets</i>,
    edited by Claus-Jochen Haake, Friedhelm Meyer auf der Heide, Marco Platzner, Henning
    Wachsmuth, and Heike Wehrheim, 412:165–82. Verlagsschriftenreihe Des Heinz Nixdorf
    Instituts. Paderborn: Heinz Nixdorf Institut, Universität Paderborn, 2023. <a
    href="https://doi.org/10.5281/zenodo.8068642">https://doi.org/10.5281/zenodo.8068642</a>.'
  ieee: 'T. Hansmeier, T. Kenter, M. Meyer, H. Riebler, M. Platzner, and C. Plessl,
    “Compute Centers I: Heterogeneous Execution Environments,” in <i>On-The-Fly Computing
    -- Individualized IT-services in dynamic markets</i>, vol. 412, C.-J. Haake, F.
    Meyer auf der Heide, M. Platzner, H. Wachsmuth, and H. Wehrheim, Eds. Paderborn:
    Heinz Nixdorf Institut, Universität Paderborn, 2023, pp. 165–182.'
  mla: 'Hansmeier, Tim, et al. “Compute Centers I: Heterogeneous Execution Environments.”
    <i>On-The-Fly Computing -- Individualized IT-Services in Dynamic Markets</i>,
    edited by Claus-Jochen Haake et al., vol. 412, Heinz Nixdorf Institut, Universität
    Paderborn, 2023, pp. 165–82, doi:<a href="https://doi.org/10.5281/zenodo.8068642">10.5281/zenodo.8068642</a>.'
  short: 'T. Hansmeier, T. Kenter, M. Meyer, H. Riebler, M. Platzner, C. Plessl, in:
    C.-J. Haake, F. Meyer auf der Heide, M. Platzner, H. Wachsmuth, H. Wehrheim (Eds.),
    On-The-Fly Computing -- Individualized IT-Services in Dynamic Markets, Heinz Nixdorf
    Institut, Universität Paderborn, Paderborn, 2023, pp. 165–182.'
date_created: 2023-07-07T08:15:45Z
date_updated: 2024-05-02T10:33:00Z
ddc:
- '004'
department:
- _id: '7'
- _id: '27'
- _id: '518'
- _id: '78'
doi: 10.5281/zenodo.8068642
editor:
- first_name: Claus-Jochen
  full_name: Haake, Claus-Jochen
  last_name: Haake
- first_name: Friedhelm
  full_name: Meyer auf der Heide, Friedhelm
  last_name: Meyer auf der Heide
- first_name: Marco
  full_name: Platzner, Marco
  last_name: Platzner
- first_name: Henning
  full_name: Wachsmuth, Henning
  last_name: Wachsmuth
- first_name: Heike
  full_name: Wehrheim, Heike
  last_name: Wehrheim
file:
- access_level: open_access
  content_type: application/pdf
  creator: florida
  date_created: 2023-07-07T08:15:35Z
  date_updated: 2023-07-07T11:17:33Z
  file_id: '45894'
  file_name: C2-Chapter-SFB-Buch-Final.pdf
  file_size: 2288788
  relation: main_file
file_date_updated: 2023-07-07T11:17:33Z
has_accepted_license: '1'
intvolume: '       412'
language:
- iso: eng
oa: '1'
page: 165-182
place: Paderborn
project:
- _id: '1'
  grant_number: '160364472'
  name: 'SFB 901: SFB 901: On-The-Fly Computing - Individualisierte IT-Dienstleistungen
    in dynamischen Märkten '
- _id: '4'
  name: 'SFB 901 - C: SFB 901 - Project Area C'
- _id: '14'
  grant_number: '160364472'
  name: 'SFB 901 - C2: SFB 901 - On-The-Fly Compute Centers I: Heterogene Ausführungsumgebungen
    (Subproject C2)'
publication: On-The-Fly Computing -- Individualized IT-services in dynamic markets
publisher: Heinz Nixdorf Institut, Universität Paderborn
series_title: Verlagsschriftenreihe des Heinz Nixdorf Instituts
status: public
title: 'Compute Centers I: Heterogeneous Execution Environments'
type: book_chapter
user_id: '398'
volume: 412
year: '2023'
...
---
_id: '54854'
abstract:
- lang: eng
  text: '<jats:p>Batteries based on heavier alkali ions are considered promising candidates
    to substitute for current Li-based technologies. In this theoretical study, we
    characterize the structural properties of a novel material, i.e., F-doped RbTiOPO4
    (RbTiPO4F, RTP:F), and discuss aspects of its electrochemical performance in Rb-ion
    batteries (RIBs) using density functional theory (DFT). According to our calculations,
    RTP:F is expected to retain the so-called KTiOPO4 (KTP)-type structure, with lattice
    parameters of 13.236 Å, 6.616 Å, and 10.945 Å. Due to the doping with F, the crystal
    features eight extra electrons per unit cell, whereby each of these electrons
    is trapped by one of the surrounding Ti atoms in the cell. Notably, the ground
    state of the system corresponds to a ferromagnetic spin configuration (i.e., S=4).
    The deintercalation of Rb leads to the oxidation of the Ti atoms in the cell (i.e.,
    from Ti3+ to Ti4+) and to reduced magnetic moments. The material promises interesting
    electrochemical properties for the cathode: rather high average voltages above
    2.8 V and modest volume shrinkages below 13% even in the fully deintercalated
    case are predicted.</jats:p>'
article_number: '5'
author:
- first_name: Adriana
  full_name: Bocchini, Adriana
  id: '58349'
  last_name: Bocchini
  orcid: 0000-0002-2134-3075
- first_name: Yingjie
  full_name: Xie, Yingjie
  last_name: Xie
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Uwe
  full_name: Gerstmann, Uwe
  id: '171'
  last_name: Gerstmann
  orcid: 0000-0002-4476-223X
citation:
  ama: Bocchini A, Xie Y, Schmidt WG, Gerstmann U. Structural and Electrochemical
    Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles. <i>Crystals</i>.
    2023;14(1). doi:<a href="https://doi.org/10.3390/cryst14010005">10.3390/cryst14010005</a>
  apa: Bocchini, A., Xie, Y., Schmidt, W. G., &#38; Gerstmann, U. (2023). Structural
    and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First
    Principles. <i>Crystals</i>, <i>14</i>(1), Article 5. <a href="https://doi.org/10.3390/cryst14010005">https://doi.org/10.3390/cryst14010005</a>
  bibtex: '@article{Bocchini_Xie_Schmidt_Gerstmann_2023, title={Structural and Electrochemical
    Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles}, volume={14},
    DOI={<a href="https://doi.org/10.3390/cryst14010005">10.3390/cryst14010005</a>},
    number={15}, journal={Crystals}, publisher={MDPI AG}, author={Bocchini, Adriana
    and Xie, Yingjie and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2023} }'
  chicago: Bocchini, Adriana, Yingjie Xie, Wolf Gero Schmidt, and Uwe Gerstmann. “Structural
    and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First
    Principles.” <i>Crystals</i> 14, no. 1 (2023). <a href="https://doi.org/10.3390/cryst14010005">https://doi.org/10.3390/cryst14010005</a>.
  ieee: 'A. Bocchini, Y. Xie, W. G. Schmidt, and U. Gerstmann, “Structural and Electrochemical
    Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles,” <i>Crystals</i>,
    vol. 14, no. 1, Art. no. 5, 2023, doi: <a href="https://doi.org/10.3390/cryst14010005">10.3390/cryst14010005</a>.'
  mla: Bocchini, Adriana, et al. “Structural and Electrochemical Properties of F-Doped
    RbTiOPO4 (RTP:F) Predicted from First Principles.” <i>Crystals</i>, vol. 14, no.
    1, 5, MDPI AG, 2023, doi:<a href="https://doi.org/10.3390/cryst14010005">10.3390/cryst14010005</a>.
  short: A. Bocchini, Y. Xie, W.G. Schmidt, U. Gerstmann, Crystals 14 (2023).
date_created: 2024-06-24T06:21:04Z
date_updated: 2024-06-24T06:30:13Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '230'
- _id: '429'
- _id: '27'
doi: 10.3390/cryst14010005
intvolume: '        14'
issue: '1'
language:
- iso: eng
project:
- _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: '166'
  name: 'TRR 142 - A11: TRR 142 - Subproject A11'
- _id: '168'
  grant_number: '231447078'
  name: 'TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften
    von Lithiumniobat (B07*)'
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Crystals
publication_identifier:
  issn:
  - 2073-4352
publication_status: published
publisher: MDPI AG
status: public
title: Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted
  from First Principles
type: journal_article
user_id: '16199'
volume: 14
year: '2023'
...
---
_id: '54853'
abstract:
- lang: eng
  text: <jats:p>The nitrogen-vacancy (NV) centers (NCVSi)− in 4H silicon carbide (SiC)
    constitute an ensemble of spin S = 1 solid state qubits interacting with the surrounding
    14N and 29Si nuclei. As quantum applications based on a polarization transfer
    from the electron spin to the nuclei require the knowledge of the electron–nuclear
    interaction parameters, we have used high-frequency (94 GHz) electron–nuclear
    double resonance spectroscopy combined with first-principles density functional
    theory to investigate the hyperfine and nuclear quadrupole interactions of the
    basal and axial NV centers. We observed that the four inequivalent NV configurations
    (hk, kh, hh, and kk) exhibit different electron–nuclear interaction parameters,
    suggesting that each NV center may act as a separate optically addressable qubit.
    Finally, we rationalized the observed differences in terms of distinctions in
    the local atomic structures of the NV configurations. Thus, our results provide
    the basic knowledge for an extension of quantum protocols involving the 14N nuclear
    spin.</jats:p>
author:
- first_name: F. F.
  full_name: Murzakhanov, F. F.
  last_name: Murzakhanov
- first_name: M. A.
  full_name: Sadovnikova, M. A.
  last_name: Sadovnikova
- first_name: G. V.
  full_name: Mamin, G. V.
  last_name: Mamin
- first_name: S. S.
  full_name: Nagalyuk, S. S.
  last_name: Nagalyuk
- first_name: H. J.
  full_name: von Bardeleben, H. J.
  last_name: von Bardeleben
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- 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: V. A.
  full_name: Soltamov, V. A.
  last_name: Soltamov
citation:
  ama: 'Murzakhanov FF, Sadovnikova MA, Mamin GV, et al. 14N Hyperfine and nuclear
    interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz)
    ENDOR study. <i>Journal of Applied Physics</i>. 2023;134(12). doi:<a href="https://doi.org/10.1063/5.0170099">10.1063/5.0170099</a>'
  apa: 'Murzakhanov, F. F., Sadovnikova, M. A., Mamin, G. V., Nagalyuk, S. S., von
    Bardeleben, H. J., Schmidt, W. G., Biktagirov, T., Gerstmann, U., &#38; Soltamov,
    V. A. (2023). 14N Hyperfine and nuclear interactions of axial and basal NV centers
    in 4H-SiC: A high frequency (94 GHz) ENDOR study. <i>Journal of Applied Physics</i>,
    <i>134</i>(12). <a href="https://doi.org/10.1063/5.0170099">https://doi.org/10.1063/5.0170099</a>'
  bibtex: '@article{Murzakhanov_Sadovnikova_Mamin_Nagalyuk_von Bardeleben_Schmidt_Biktagirov_Gerstmann_Soltamov_2023,
    title={14N Hyperfine and nuclear interactions of axial and basal NV centers in
    4H-SiC: A high frequency (94 GHz) ENDOR study}, volume={134}, DOI={<a href="https://doi.org/10.1063/5.0170099">10.1063/5.0170099</a>},
    number={12}, journal={Journal of Applied Physics}, publisher={AIP Publishing},
    author={Murzakhanov, F. F. and Sadovnikova, M. A. and Mamin, G. V. and Nagalyuk,
    S. S. and von Bardeleben, H. J. and Schmidt, Wolf Gero and Biktagirov, Timur and
    Gerstmann, Uwe and Soltamov, V. A.}, year={2023} }'
  chicago: 'Murzakhanov, F. F., M. A. Sadovnikova, G. V. Mamin, S. S. Nagalyuk, H.
    J. von Bardeleben, Wolf Gero Schmidt, Timur Biktagirov, Uwe Gerstmann, and V.
    A. Soltamov. “14N Hyperfine and Nuclear Interactions of Axial and Basal NV Centers
    in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” <i>Journal of Applied Physics</i>
    134, no. 12 (2023). <a href="https://doi.org/10.1063/5.0170099">https://doi.org/10.1063/5.0170099</a>.'
  ieee: 'F. F. Murzakhanov <i>et al.</i>, “14N Hyperfine and nuclear interactions
    of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study,”
    <i>Journal of Applied Physics</i>, vol. 134, no. 12, 2023, doi: <a href="https://doi.org/10.1063/5.0170099">10.1063/5.0170099</a>.'
  mla: 'Murzakhanov, F. F., et al. “14N Hyperfine and Nuclear Interactions of Axial
    and Basal NV Centers in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” <i>Journal
    of Applied Physics</i>, vol. 134, no. 12, AIP Publishing, 2023, doi:<a href="https://doi.org/10.1063/5.0170099">10.1063/5.0170099</a>.'
  short: F.F. Murzakhanov, M.A. Sadovnikova, G.V. Mamin, S.S. Nagalyuk, H.J. von Bardeleben,
    W.G. Schmidt, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Journal of Applied Physics
    134 (2023).
date_created: 2024-06-24T06:18:17Z
date_updated: 2024-06-24T06:30:19Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '790'
- _id: '27'
- _id: '230'
doi: 10.1063/5.0170099
intvolume: '       134'
issue: '12'
language:
- iso: eng
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Journal of Applied Physics
publication_identifier:
  issn:
  - 0021-8979
  - 1089-7550
publication_status: published
publisher: AIP Publishing
status: public
title: '14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC:
  A high frequency (94 GHz) ENDOR study'
type: journal_article
user_id: '16199'
volume: 134
year: '2023'
...
---
_id: '54851'
abstract:
- lang: eng
  text: <jats:p>Composites of different graphene oxide types, TiO<jats:sub>2</jats:sub>
    materials, and especially synthetic routes influence the photocatalytic activity
    of the resulting material.</jats:p>
author:
- first_name: Marta
  full_name: Rosenthal, Marta
  last_name: Rosenthal
- first_name: Timur
  full_name: Biktagirov, Timur
  id: '65612'
  last_name: Biktagirov
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: René
  full_name: Wilhelm, René
  last_name: Wilhelm
citation:
  ama: Rosenthal M, Biktagirov T, Schmidt WG, Wilhelm R. Synthesis of new graphene
    oxide/TiO<sub>2</sub> and TiO<sub>2</sub>/SiO<sub>2</sub> nanocomposites and their
    evaluation as photocatalysts. <i>Catalysis Science &#38;amp; Technology</i>. 2023;13(15):4367-4377.
    doi:<a href="https://doi.org/10.1039/d3cy00461a">10.1039/d3cy00461a</a>
  apa: Rosenthal, M., Biktagirov, T., Schmidt, W. G., &#38; Wilhelm, R. (2023). Synthesis
    of new graphene oxide/TiO<sub>2</sub> and TiO<sub>2</sub>/SiO<sub>2</sub> nanocomposites
    and their evaluation as photocatalysts. <i>Catalysis Science &#38;amp; Technology</i>,
    <i>13</i>(15), 4367–4377. <a href="https://doi.org/10.1039/d3cy00461a">https://doi.org/10.1039/d3cy00461a</a>
  bibtex: '@article{Rosenthal_Biktagirov_Schmidt_Wilhelm_2023, title={Synthesis of
    new graphene oxide/TiO<sub>2</sub> and TiO<sub>2</sub>/SiO<sub>2</sub> nanocomposites
    and their evaluation as photocatalysts}, volume={13}, DOI={<a href="https://doi.org/10.1039/d3cy00461a">10.1039/d3cy00461a</a>},
    number={15}, journal={Catalysis Science &#38;amp; Technology}, publisher={Royal
    Society of Chemistry (RSC)}, author={Rosenthal, Marta and Biktagirov, Timur and
    Schmidt, Wolf Gero and Wilhelm, René}, year={2023}, pages={4367–4377} }'
  chicago: 'Rosenthal, Marta, Timur Biktagirov, Wolf Gero Schmidt, and René Wilhelm.
    “Synthesis of New Graphene Oxide/TiO<sub>2</sub> and TiO<sub>2</sub>/SiO<sub>2</sub>
    Nanocomposites and Their Evaluation as Photocatalysts.” <i>Catalysis Science &#38;amp;
    Technology</i> 13, no. 15 (2023): 4367–77. <a href="https://doi.org/10.1039/d3cy00461a">https://doi.org/10.1039/d3cy00461a</a>.'
  ieee: 'M. Rosenthal, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Synthesis of
    new graphene oxide/TiO<sub>2</sub> and TiO<sub>2</sub>/SiO<sub>2</sub> nanocomposites
    and their evaluation as photocatalysts,” <i>Catalysis Science &#38;amp; Technology</i>,
    vol. 13, no. 15, pp. 4367–4377, 2023, doi: <a href="https://doi.org/10.1039/d3cy00461a">10.1039/d3cy00461a</a>.'
  mla: Rosenthal, Marta, et al. “Synthesis of New Graphene Oxide/TiO<sub>2</sub> and
    TiO<sub>2</sub>/SiO<sub>2</sub> Nanocomposites and Their Evaluation as Photocatalysts.”
    <i>Catalysis Science &#38;amp; Technology</i>, vol. 13, no. 15, Royal Society
    of Chemistry (RSC), 2023, pp. 4367–77, doi:<a href="https://doi.org/10.1039/d3cy00461a">10.1039/d3cy00461a</a>.
  short: M. Rosenthal, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Catalysis Science
    &#38;amp; Technology 13 (2023) 4367–4377.
date_created: 2024-06-24T06:12:50Z
date_updated: 2024-06-24T06:30:04Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '27'
- _id: '230'
doi: 10.1039/d3cy00461a
intvolume: '        13'
issue: '15'
language:
- iso: eng
page: 4367-4377
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Catalysis Science &amp; Technology
publication_identifier:
  issn:
  - 2044-4753
  - 2044-4761
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: Synthesis of new graphene oxide/TiO<sub>2</sub> and TiO<sub>2</sub>/SiO<sub>2</sub>
  nanocomposites and their evaluation as photocatalysts
type: journal_article
user_id: '16199'
volume: 13
year: '2023'
...
---
_id: '54850'
author:
- first_name: Lukas
  full_name: Meier, Lukas
  last_name: Meier
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
citation:
  ama: 'Meier L, Schmidt WG. Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride
    Si(001) Surfaces: Interface Bonding and Electronic Properties. <i>The Journal
    of Physical Chemistry C</i>. 2023;127(4):1973-1980. doi:<a href="https://doi.org/10.1021/acs.jpcc.2c07316">10.1021/acs.jpcc.2c07316</a>'
  apa: 'Meier, L., &#38; Schmidt, W. G. (2023). Adsorption of Cyclic (Alkyl) (Amino)
    Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.
    <i>The Journal of Physical Chemistry C</i>, <i>127</i>(4), 1973–1980. <a href="https://doi.org/10.1021/acs.jpcc.2c07316">https://doi.org/10.1021/acs.jpcc.2c07316</a>'
  bibtex: '@article{Meier_Schmidt_2023, title={Adsorption of Cyclic (Alkyl) (Amino)
    Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties},
    volume={127}, DOI={<a href="https://doi.org/10.1021/acs.jpcc.2c07316">10.1021/acs.jpcc.2c07316</a>},
    number={4}, journal={The Journal of Physical Chemistry C}, publisher={American
    Chemical Society (ACS)}, author={Meier, Lukas and Schmidt, Wolf Gero}, year={2023},
    pages={1973–1980} }'
  chicago: 'Meier, Lukas, and Wolf Gero Schmidt. “Adsorption of Cyclic (Alkyl) (Amino)
    Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.”
    <i>The Journal of Physical Chemistry C</i> 127, no. 4 (2023): 1973–80. <a href="https://doi.org/10.1021/acs.jpcc.2c07316">https://doi.org/10.1021/acs.jpcc.2c07316</a>.'
  ieee: 'L. Meier and W. G. Schmidt, “Adsorption of Cyclic (Alkyl) (Amino) Carbenes
    on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties,”
    <i>The Journal of Physical Chemistry C</i>, vol. 127, no. 4, pp. 1973–1980, 2023,
    doi: <a href="https://doi.org/10.1021/acs.jpcc.2c07316">10.1021/acs.jpcc.2c07316</a>.'
  mla: 'Meier, Lukas, and Wolf Gero Schmidt. “Adsorption of Cyclic (Alkyl) (Amino)
    Carbenes on Monohydride Si(001) Surfaces: Interface Bonding and Electronic Properties.”
    <i>The Journal of Physical Chemistry C</i>, vol. 127, no. 4, American Chemical
    Society (ACS), 2023, pp. 1973–80, doi:<a href="https://doi.org/10.1021/acs.jpcc.2c07316">10.1021/acs.jpcc.2c07316</a>.'
  short: L. Meier, W.G. Schmidt, The Journal of Physical Chemistry C 127 (2023) 1973–1980.
date_created: 2024-06-24T06:10:39Z
date_updated: 2024-06-24T06:30:35Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '27'
- _id: '230'
doi: 10.1021/acs.jpcc.2c07316
intvolume: '       127'
issue: '4'
language:
- iso: eng
page: 1973-1980
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The Journal of Physical Chemistry C
publication_identifier:
  issn:
  - 1932-7447
  - 1932-7455
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: 'Adsorption of Cyclic (Alkyl) (Amino) Carbenes on Monohydride Si(001) Surfaces:
  Interface Bonding and Electronic Properties'
type: journal_article
user_id: '16199'
volume: 127
year: '2023'
...
---
_id: '46120'
abstract:
- lang: eng
  text: The rise of exascale supercomputers has fueled competition among GPU vendors,
    driving lattice QCD developers to write code that supports multiple APIs. Moreover,
    new developments in algorithms and physics research require frequent updates to
    existing software. These challenges have to be balanced against constantly changing
    personnel. At the same time, there is a wide range of applications for HISQ fermions
    in QCD studies. This situation encourages the development of software featuring
    a HISQ action that is flexible, high-performing, open source, easy to use, and
    easy to adapt. In this technical paper, we explain the design strategy, provide
    implementation details, list available algorithms and modules, and show key performance
    indicators for SIMULATeQCD, a simple multi-GPU lattice code for large-scale QCD
    calculations, mainly developed and used by the HotQCD collaboration. The code
    is publicly available on GitHub.
author:
- first_name: Lukas
  full_name: Mazur, Lukas
  id: '90492'
  last_name: Mazur
  orcid: ' 0000-0001-6304-7082'
- first_name: Dennis
  full_name: Bollweg, Dennis
  last_name: Bollweg
- first_name: David A.
  full_name: Clarke, David A.
  last_name: Clarke
- first_name: Luis
  full_name: Altenkort, Luis
  last_name: Altenkort
- first_name: Olaf
  full_name: Kaczmarek, Olaf
  last_name: Kaczmarek
- first_name: Rasmus
  full_name: Larsen, Rasmus
  last_name: Larsen
- first_name: Hai-Tao
  full_name: Shu, Hai-Tao
  last_name: Shu
- first_name: Jishnu
  full_name: Goswami, Jishnu
  last_name: Goswami
- first_name: Philipp
  full_name: Scior, Philipp
  last_name: Scior
- first_name: Hauke
  full_name: Sandmeyer, Hauke
  last_name: Sandmeyer
- first_name: Marius
  full_name: Neumann, Marius
  last_name: Neumann
- first_name: Henrik
  full_name: Dick, Henrik
  last_name: Dick
- first_name: Sajid
  full_name: Ali, Sajid
  last_name: Ali
- first_name: Jangho
  full_name: Kim, Jangho
  last_name: Kim
- first_name: Christian
  full_name: Schmidt, Christian
  last_name: Schmidt
- first_name: Peter
  full_name: Petreczky, Peter
  last_name: Petreczky
- first_name: Swagato
  full_name: Mukherjee, Swagato
  last_name: Mukherjee
citation:
  ama: 'Mazur L, Bollweg D, Clarke DA, et al. SIMULATeQCD: A simple multi-GPU lattice
    code for QCD calculations. <i>Computer Physics Communications</i>. Published online
    2023. doi:<a href="https://doi.org/10.48550/ARXIV.2306.01098">10.48550/ARXIV.2306.01098</a>'
  apa: 'Mazur, L., Bollweg, D., Clarke, D. A., Altenkort, L., Kaczmarek, O., Larsen,
    R., Shu, H.-T., Goswami, J., Scior, P., Sandmeyer, H., Neumann, M., Dick, H.,
    Ali, S., Kim, J., Schmidt, C., Petreczky, P., &#38; Mukherjee, S. (2023). SIMULATeQCD:
    A simple multi-GPU lattice code for QCD calculations. <i>Computer Physics Communications</i>.
    <a href="https://doi.org/10.48550/ARXIV.2306.01098">https://doi.org/10.48550/ARXIV.2306.01098</a>'
  bibtex: '@article{Mazur_Bollweg_Clarke_Altenkort_Kaczmarek_Larsen_Shu_Goswami_Scior_Sandmeyer_et
    al._2023, title={SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations},
    DOI={<a href="https://doi.org/10.48550/ARXIV.2306.01098">10.48550/ARXIV.2306.01098</a>},
    journal={Computer Physics Communications}, author={Mazur, Lukas and Bollweg, Dennis
    and Clarke, David A. and Altenkort, Luis and Kaczmarek, Olaf and Larsen, Rasmus
    and Shu, Hai-Tao and Goswami, Jishnu and Scior, Philipp and Sandmeyer, Hauke and
    et al.}, year={2023} }'
  chicago: 'Mazur, Lukas, Dennis Bollweg, David A. Clarke, Luis Altenkort, Olaf Kaczmarek,
    Rasmus Larsen, Hai-Tao Shu, et al. “SIMULATeQCD: A Simple Multi-GPU Lattice Code
    for QCD Calculations.” <i>Computer Physics Communications</i>, 2023. <a href="https://doi.org/10.48550/ARXIV.2306.01098">https://doi.org/10.48550/ARXIV.2306.01098</a>.'
  ieee: 'L. Mazur <i>et al.</i>, “SIMULATeQCD: A simple multi-GPU lattice code for
    QCD calculations,” <i>Computer Physics Communications</i>, 2023, doi: <a href="https://doi.org/10.48550/ARXIV.2306.01098">10.48550/ARXIV.2306.01098</a>.'
  mla: 'Mazur, Lukas, et al. “SIMULATeQCD: A Simple Multi-GPU Lattice Code for QCD
    Calculations.” <i>Computer Physics Communications</i>, 2023, doi:<a href="https://doi.org/10.48550/ARXIV.2306.01098">10.48550/ARXIV.2306.01098</a>.'
  short: L. Mazur, D. Bollweg, D.A. Clarke, L. Altenkort, O. Kaczmarek, R. Larsen,
    H.-T. Shu, J. Goswami, P. Scior, H. Sandmeyer, M. Neumann, H. Dick, S. Ali, J.
    Kim, C. Schmidt, P. Petreczky, S. Mukherjee, Computer Physics Communications (2023).
date_created: 2023-07-24T10:55:25Z
date_updated: 2023-07-26T09:21:35Z
department:
- _id: '27'
doi: 10.48550/ARXIV.2306.01098
language:
- iso: eng
publication: Computer Physics Communications
status: public
title: 'SIMULATeQCD: A simple multi-GPU lattice code for QCD calculations'
type: journal_article
user_id: '90492'
year: '2023'
...
---
_id: '46119'
article_number: '014503'
author:
- first_name: Luis
  full_name: Altenkort, Luis
  last_name: Altenkort
- first_name: Alexander M.
  full_name: Eller, Alexander M.
  last_name: Eller
- first_name: Anthony
  full_name: Francis, Anthony
  last_name: Francis
- first_name: Olaf
  full_name: Kaczmarek, Olaf
  last_name: Kaczmarek
- first_name: Lukas
  full_name: Mazur, Lukas
  id: '90492'
  last_name: Mazur
  orcid: ' 0000-0001-6304-7082'
- first_name: Guy D.
  full_name: Moore, Guy D.
  last_name: Moore
- first_name: Hai-Tao
  full_name: Shu, Hai-Tao
  last_name: Shu
citation:
  ama: Altenkort L, Eller AM, Francis A, et al. Viscosity of pure-glue QCD from the
    lattice. <i>Physical Review D</i>. 2023;108(1). doi:<a href="https://doi.org/10.1103/physrevd.108.014503">10.1103/physrevd.108.014503</a>
  apa: Altenkort, L., Eller, A. M., Francis, A., Kaczmarek, O., Mazur, L., Moore,
    G. D., &#38; Shu, H.-T. (2023). Viscosity of pure-glue QCD from the lattice. <i>Physical
    Review D</i>, <i>108</i>(1), Article 014503. <a href="https://doi.org/10.1103/physrevd.108.014503">https://doi.org/10.1103/physrevd.108.014503</a>
  bibtex: '@article{Altenkort_Eller_Francis_Kaczmarek_Mazur_Moore_Shu_2023, title={Viscosity
    of pure-glue QCD from the lattice}, volume={108}, DOI={<a href="https://doi.org/10.1103/physrevd.108.014503">10.1103/physrevd.108.014503</a>},
    number={1014503}, journal={Physical Review D}, publisher={American Physical Society
    (APS)}, author={Altenkort, Luis and Eller, Alexander M. and Francis, Anthony and
    Kaczmarek, Olaf and Mazur, Lukas and Moore, Guy D. and Shu, Hai-Tao}, year={2023}
    }'
  chicago: Altenkort, Luis, Alexander M. Eller, Anthony Francis, Olaf Kaczmarek, Lukas
    Mazur, Guy D. Moore, and Hai-Tao Shu. “Viscosity of Pure-Glue QCD from the Lattice.”
    <i>Physical Review D</i> 108, no. 1 (2023). <a href="https://doi.org/10.1103/physrevd.108.014503">https://doi.org/10.1103/physrevd.108.014503</a>.
  ieee: 'L. Altenkort <i>et al.</i>, “Viscosity of pure-glue QCD from the lattice,”
    <i>Physical Review D</i>, vol. 108, no. 1, Art. no. 014503, 2023, doi: <a href="https://doi.org/10.1103/physrevd.108.014503">10.1103/physrevd.108.014503</a>.'
  mla: Altenkort, Luis, et al. “Viscosity of Pure-Glue QCD from the Lattice.” <i>Physical
    Review D</i>, vol. 108, no. 1, 014503, American Physical Society (APS), 2023,
    doi:<a href="https://doi.org/10.1103/physrevd.108.014503">10.1103/physrevd.108.014503</a>.
  short: L. Altenkort, A.M. Eller, A. Francis, O. Kaczmarek, L. Mazur, G.D. Moore,
    H.-T. Shu, Physical Review D 108 (2023).
date_created: 2023-07-24T10:54:18Z
date_updated: 2023-07-26T09:23:32Z
department:
- _id: '27'
doi: 10.1103/physrevd.108.014503
intvolume: '       108'
issue: '1'
language:
- iso: eng
publication: Physical Review D
publication_identifier:
  issn:
  - 2470-0010
  - 2470-0029
publication_status: published
publisher: American Physical Society (APS)
quality_controlled: '1'
status: public
title: Viscosity of pure-glue QCD from the lattice
type: journal_article
user_id: '90492'
volume: 108
year: '2023'
...
---
_id: '38041'
abstract:
- lang: eng
  text: "<jats:p>While FPGA accelerator boards and their respective high-level design
    tools are maturing, there is still a lack of multi-FPGA applications, libraries,
    and not least, benchmarks and reference implementations towards sustained HPC
    usage of these devices. As in the early days of GPUs in HPC, for workloads that
    can reasonably be decoupled into loosely coupled working sets, multi-accelerator
    support can be achieved by using standard communication interfaces like MPI on
    the host side. However, for performance and productivity, some applications can
    profit from a tighter coupling of the accelerators. FPGAs offer unique opportunities
    here when extending the dataflow characteristics to their communication interfaces.</jats:p>\r\n
    \         <jats:p>In this work, we extend the HPCC FPGA benchmark suite by multi-FPGA
    support and three missing benchmarks that particularly characterize or stress
    inter-device communication: b_eff, PTRANS, and LINPACK. With all benchmarks implemented
    for current boards with Intel and Xilinx FPGAs, we established a baseline for
    multi-FPGA performance. Additionally, for the communication-centric benchmarks,
    we explored the potential of direct FPGA-to-FPGA communication with a circuit-switched
    inter-FPGA network that is currently only available for one of the boards. The
    evaluation with parallel execution on up to 26 FPGA boards makes use of one of
    the largest academic FPGA installations.</jats:p>"
author:
- first_name: Marius
  full_name: Meyer, Marius
  id: '40778'
  last_name: Meyer
- first_name: Tobias
  full_name: Kenter, Tobias
  id: '3145'
  last_name: Kenter
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
citation:
  ama: Meyer M, Kenter T, Plessl C. Multi-FPGA Designs and Scaling of HPC Challenge
    Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks. <i>ACM Transactions
    on Reconfigurable Technology and Systems</i>. Published online 2023. doi:<a href="https://doi.org/10.1145/3576200">10.1145/3576200</a>
  apa: Meyer, M., Kenter, T., &#38; Plessl, C. (2023). Multi-FPGA Designs and Scaling
    of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks.
    <i>ACM Transactions on Reconfigurable Technology and Systems</i>. <a href="https://doi.org/10.1145/3576200">https://doi.org/10.1145/3576200</a>
  bibtex: '@article{Meyer_Kenter_Plessl_2023, title={Multi-FPGA Designs and Scaling
    of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks},
    DOI={<a href="https://doi.org/10.1145/3576200">10.1145/3576200</a>}, journal={ACM
    Transactions on Reconfigurable Technology and Systems}, publisher={Association
    for Computing Machinery (ACM)}, author={Meyer, Marius and Kenter, Tobias and Plessl,
    Christian}, year={2023} }'
  chicago: Meyer, Marius, Tobias Kenter, and Christian Plessl. “Multi-FPGA Designs
    and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA
    Networks.” <i>ACM Transactions on Reconfigurable Technology and Systems</i>, 2023.
    <a href="https://doi.org/10.1145/3576200">https://doi.org/10.1145/3576200</a>.
  ieee: 'M. Meyer, T. Kenter, and C. Plessl, “Multi-FPGA Designs and Scaling of HPC
    Challenge Benchmarks via MPI and Circuit-Switched Inter-FPGA Networks,” <i>ACM
    Transactions on Reconfigurable Technology and Systems</i>, 2023, doi: <a href="https://doi.org/10.1145/3576200">10.1145/3576200</a>.'
  mla: Meyer, Marius, et al. “Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks
    via MPI and Circuit-Switched Inter-FPGA Networks.” <i>ACM Transactions on Reconfigurable
    Technology and Systems</i>, Association for Computing Machinery (ACM), 2023, doi:<a
    href="https://doi.org/10.1145/3576200">10.1145/3576200</a>.
  short: M. Meyer, T. Kenter, C. Plessl, ACM Transactions on Reconfigurable Technology
    and Systems (2023).
date_created: 2023-01-23T08:40:42Z
date_updated: 2023-07-28T08:02:05Z
department:
- _id: '27'
- _id: '518'
doi: 10.1145/3576200
keyword:
- General Computer Science
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://dl.acm.org/doi/10.1145/3576200
oa: '1'
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '4'
  name: 'SFB 901 - C: SFB 901 - Project Area C'
- _id: '1'
  grant_number: '160364472'
  name: 'SFB 901: SFB 901'
- _id: '14'
  grant_number: '160364472'
  name: 'SFB 901 - C2: SFB 901 - Subproject C2'
publication: ACM Transactions on Reconfigurable Technology and Systems
publication_identifier:
  issn:
  - 1936-7406
  - 1936-7414
publication_status: published
publisher: Association for Computing Machinery (ACM)
quality_controlled: '1'
status: public
title: Multi-FPGA Designs and Scaling of HPC Challenge Benchmarks via MPI and Circuit-Switched
  Inter-FPGA Networks
type: journal_article
user_id: '24135'
year: '2023'
...
---
_id: '43228'
abstract:
- lang: eng
  text: "The computation of electron repulsion integrals (ERIs) over Gaussian-type
    orbitals (GTOs) is a challenging problem in quantum-mechanics-based atomistic
    simulations. In practical simulations, several trillions of ERIs may have to be\r\ncomputed
    for every time step.\r\nIn this work, we investigate FPGAs as accelerators for
    the ERI computation. We use template parameters, here within the Intel oneAPI
    tool flow, to create customized designs for 256 different ERI quartet classes,
    based on their orbitals. To maximize data reuse, all intermediates are buffered
    in FPGA on-chip memory with customized layout. The pre-calculation of intermediates
    also helps to overcome data dependencies caused by multi-dimensional recurrence\r\nrelations.
    The involved loop structures are partially or even fully unrolled for high throughput
    of FPGA kernels. Furthermore, a lossy compression algorithm utilizing arbitrary
    bitwidth integers is integrated in the FPGA kernels. To our\r\nbest knowledge,
    this is the first work on ERI computation on FPGAs that supports more than just
    the single most basic quartet class. Also, the integration of ERI computation
    and compression it a novelty that is not even covered by CPU or GPU libraries
    so far.\r\nOur evaluation shows that using 16-bit integer for the ERI compression,
    the fastest FPGA kernels exceed the performance of 10 GERIS ($10 \\times 10^9$
    ERIs per second) on one Intel Stratix 10 GX 2800 FPGA, with maximum absolute errors
    around $10^{-7}$ - $10^{-5}$ Hartree. The measured throughput can be accurately
    explained by a performance model. The FPGA kernels deployed on 2 FPGAs outperform
    similar computations using the widely used libint reference on a two-socket server
    with 40 Xeon Gold 6148 CPU cores of the same process technology by factors up
    to 6.0x and on a new two-socket server with 128 EPYC 7713 CPU cores by up to 1.9x."
author:
- first_name: Xin
  full_name: Wu, Xin
  id: '77439'
  last_name: Wu
- first_name: Tobias
  full_name: Kenter, Tobias
  id: '3145'
  last_name: Kenter
- first_name: Robert
  full_name: Schade, Robert
  id: '75963'
  last_name: Schade
  orcid: 0000-0002-6268-539
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
citation:
  ama: 'Wu X, Kenter T, Schade R, Kühne T, Plessl C. Computing and Compressing Electron
    Repulsion Integrals on FPGAs. In: <i>2023 IEEE 31st Annual International Symposium
    on Field-Programmable Custom Computing Machines (FCCM)</i>. ; 2023:162-173. doi:<a
    href="https://doi.org/10.1109/FCCM57271.2023.00026">10.1109/FCCM57271.2023.00026</a>'
  apa: Wu, X., Kenter, T., Schade, R., Kühne, T., &#38; Plessl, C. (2023). Computing
    and Compressing Electron Repulsion Integrals on FPGAs. <i>2023 IEEE 31st Annual
    International Symposium on Field-Programmable Custom Computing Machines (FCCM)</i>,
    162–173. <a href="https://doi.org/10.1109/FCCM57271.2023.00026">https://doi.org/10.1109/FCCM57271.2023.00026</a>
  bibtex: '@inproceedings{Wu_Kenter_Schade_Kühne_Plessl_2023, title={Computing and
    Compressing Electron Repulsion Integrals on FPGAs}, DOI={<a href="https://doi.org/10.1109/FCCM57271.2023.00026">10.1109/FCCM57271.2023.00026</a>},
    booktitle={2023 IEEE 31st Annual International Symposium on Field-Programmable
    Custom Computing Machines (FCCM)}, author={Wu, Xin and Kenter, Tobias and Schade,
    Robert and Kühne, Thomas and Plessl, Christian}, year={2023}, pages={162–173}
    }'
  chicago: Wu, Xin, Tobias Kenter, Robert Schade, Thomas Kühne, and Christian Plessl.
    “Computing and Compressing Electron Repulsion Integrals on FPGAs.” In <i>2023
    IEEE 31st Annual International Symposium on Field-Programmable Custom Computing
    Machines (FCCM)</i>, 162–73, 2023. <a href="https://doi.org/10.1109/FCCM57271.2023.00026">https://doi.org/10.1109/FCCM57271.2023.00026</a>.
  ieee: 'X. Wu, T. Kenter, R. Schade, T. Kühne, and C. Plessl, “Computing and Compressing
    Electron Repulsion Integrals on FPGAs,” in <i>2023 IEEE 31st Annual International
    Symposium on Field-Programmable Custom Computing Machines (FCCM)</i>, 2023, pp.
    162–173, doi: <a href="https://doi.org/10.1109/FCCM57271.2023.00026">10.1109/FCCM57271.2023.00026</a>.'
  mla: Wu, Xin, et al. “Computing and Compressing Electron Repulsion Integrals on
    FPGAs.” <i>2023 IEEE 31st Annual International Symposium on Field-Programmable
    Custom Computing Machines (FCCM)</i>, 2023, pp. 162–73, doi:<a href="https://doi.org/10.1109/FCCM57271.2023.00026">10.1109/FCCM57271.2023.00026</a>.
  short: 'X. Wu, T. Kenter, R. Schade, T. Kühne, C. Plessl, in: 2023 IEEE 31st Annual
    International Symposium on Field-Programmable Custom Computing Machines (FCCM),
    2023, pp. 162–173.'
date_created: 2023-03-30T11:15:40Z
date_updated: 2023-08-02T15:05:42Z
department:
- _id: '27'
- _id: '518'
doi: 10.1109/FCCM57271.2023.00026
external_id:
  arxiv:
  - '2303.13632'
language:
- iso: eng
main_file_link:
- url: https://ieeexplore.ieee.org/document/10171537
page: 162-173
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom
  Computing Machines (FCCM)
quality_controlled: '1'
status: public
title: Computing and Compressing Electron Repulsion Integrals on FPGAs
type: conference
user_id: '75963'
year: '2023'
...
---
_id: '45361'
abstract:
- lang: eng
  text: <jats:p> The non-orthogonal local submatrix method applied to electronic structure–based
    molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32-mixed
    floating-point arithmetic when using 4400 NVIDIA A100 GPUs of the Perlmutter system.
    This is enabled by a modification of the original method that pushes the sustained
    fraction of the peak performance to about 80%. Example calculations are performed
    for SARS-CoV-2 spike proteins with up to 83 million atoms. </jats:p>
article_number: '109434202311776'
article_type: original
author:
- first_name: Robert
  full_name: Schade, Robert
  id: '75963'
  last_name: Schade
  orcid: 0000-0002-6268-539
- first_name: Tobias
  full_name: Kenter, Tobias
  id: '3145'
  last_name: Kenter
- first_name: Hossam
  full_name: Elgabarty, Hossam
  id: '60250'
  last_name: Elgabarty
  orcid: 0000-0002-4945-1481
- first_name: Michael
  full_name: Lass, Michael
  id: '24135'
  last_name: Lass
  orcid: 0000-0002-5708-7632
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
citation:
  ama: Schade R, Kenter T, Elgabarty H, Lass M, Kühne T, Plessl C. Breaking the exascale
    barrier for the electronic structure problem in ab-initio molecular dynamics.
    <i>The International Journal of High Performance Computing Applications</i>. Published
    online 2023. doi:<a href="https://doi.org/10.1177/10943420231177631">10.1177/10943420231177631</a>
  apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Kühne, T., &#38; Plessl, C.
    (2023). Breaking the exascale barrier for the electronic structure problem in
    ab-initio molecular dynamics. <i>The International Journal of High Performance
    Computing Applications</i>, Article 109434202311776. <a href="https://doi.org/10.1177/10943420231177631">https://doi.org/10.1177/10943420231177631</a>
  bibtex: '@article{Schade_Kenter_Elgabarty_Lass_Kühne_Plessl_2023, title={Breaking
    the exascale barrier for the electronic structure problem in ab-initio molecular
    dynamics}, DOI={<a href="https://doi.org/10.1177/10943420231177631">10.1177/10943420231177631</a>},
    number={109434202311776}, journal={The International Journal of High Performance
    Computing Applications}, publisher={SAGE Publications}, author={Schade, Robert
    and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Kühne, Thomas and
    Plessl, Christian}, year={2023} }'
  chicago: Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas Kühne,
    and Christian Plessl. “Breaking the Exascale Barrier for the Electronic Structure
    Problem in Ab-Initio Molecular Dynamics.” <i>The International Journal of High
    Performance Computing Applications</i>, 2023. <a href="https://doi.org/10.1177/10943420231177631">https://doi.org/10.1177/10943420231177631</a>.
  ieee: 'R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, and C. Plessl, “Breaking
    the exascale barrier for the electronic structure problem in ab-initio molecular
    dynamics,” <i>The International Journal of High Performance Computing Applications</i>,
    Art. no. 109434202311776, 2023, doi: <a href="https://doi.org/10.1177/10943420231177631">10.1177/10943420231177631</a>.'
  mla: Schade, Robert, et al. “Breaking the Exascale Barrier for the Electronic Structure
    Problem in Ab-Initio Molecular Dynamics.” <i>The International Journal of High
    Performance Computing Applications</i>, 109434202311776, SAGE Publications, 2023,
    doi:<a href="https://doi.org/10.1177/10943420231177631">10.1177/10943420231177631</a>.
  short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, T. Kühne, C. Plessl, The International
    Journal of High Performance Computing Applications (2023).
date_created: 2023-05-30T09:19:09Z
date_updated: 2023-08-02T15:04:53Z
department:
- _id: '27'
- _id: '518'
doi: 10.1177/10943420231177631
keyword:
- Hardware and Architecture
- Theoretical Computer Science
- Software
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://journals.sagepub.com/doi/10.1177/10943420231177631
oa: '1'
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The International Journal of High Performance Computing Applications
publication_identifier:
  issn:
  - 1094-3420
  - 1741-2846
publication_status: published
publisher: SAGE Publications
quality_controlled: '1'
status: public
title: Breaking the exascale barrier for the electronic structure problem in ab-initio
  molecular dynamics
type: journal_article
user_id: '75963'
year: '2023'
...
---
_id: '55900'
article_number: '043158'
author:
- first_name: Dennis
  full_name: Scharwald, Dennis
  id: '55907'
  last_name: Scharwald
  orcid: 0009-0007-5654-5412
- first_name: Torsten
  full_name: Meier, Torsten
  id: '344'
  last_name: Meier
  orcid: 0000-0001-8864-2072
- first_name: Polina
  full_name: Sharapova, Polina
  last_name: Sharapova
citation:
  ama: Scharwald D, Meier T, Sharapova P. Phase sensitivity of spatially broadband
    high-gain SU(1,1) interferometers. <i>Physical Review Research</i>. 2023;5(4).
    doi:<a href="https://doi.org/10.1103/physrevresearch.5.043158">10.1103/physrevresearch.5.043158</a>
  apa: Scharwald, D., Meier, T., &#38; Sharapova, P. (2023). Phase sensitivity of
    spatially broadband high-gain SU(1,1) interferometers. <i>Physical Review Research</i>,
    <i>5</i>(4), Article 043158. <a href="https://doi.org/10.1103/physrevresearch.5.043158">https://doi.org/10.1103/physrevresearch.5.043158</a>
  bibtex: '@article{Scharwald_Meier_Sharapova_2023, title={Phase sensitivity of spatially
    broadband high-gain SU(1,1) interferometers}, volume={5}, DOI={<a href="https://doi.org/10.1103/physrevresearch.5.043158">10.1103/physrevresearch.5.043158</a>},
    number={4043158}, journal={Physical Review Research}, publisher={American Physical
    Society (APS)}, author={Scharwald, Dennis and Meier, Torsten and Sharapova, Polina},
    year={2023} }'
  chicago: Scharwald, Dennis, Torsten Meier, and Polina Sharapova. “Phase Sensitivity
    of Spatially Broadband High-Gain SU(1,1) Interferometers.” <i>Physical Review
    Research</i> 5, no. 4 (2023). <a href="https://doi.org/10.1103/physrevresearch.5.043158">https://doi.org/10.1103/physrevresearch.5.043158</a>.
  ieee: 'D. Scharwald, T. Meier, and P. Sharapova, “Phase sensitivity of spatially
    broadband high-gain SU(1,1) interferometers,” <i>Physical Review Research</i>,
    vol. 5, no. 4, Art. no. 043158, 2023, doi: <a href="https://doi.org/10.1103/physrevresearch.5.043158">10.1103/physrevresearch.5.043158</a>.'
  mla: Scharwald, Dennis, et al. “Phase Sensitivity of Spatially Broadband High-Gain
    SU(1,1) Interferometers.” <i>Physical Review Research</i>, vol. 5, no. 4, 043158,
    American Physical Society (APS), 2023, doi:<a href="https://doi.org/10.1103/physrevresearch.5.043158">10.1103/physrevresearch.5.043158</a>.
  short: D. Scharwald, T. Meier, P. Sharapova, Physical Review Research 5 (2023).
date_created: 2024-08-30T04:48:05Z
date_updated: 2026-02-01T13:21:22Z
department:
- _id: '15'
- _id: '569'
- _id: '170'
- _id: '293'
- _id: '35'
- _id: '230'
- _id: '429'
- _id: '623'
- _id: '27'
doi: 10.1103/physrevresearch.5.043158
intvolume: '         5'
issue: '4'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://journals.aps.org/prresearch/pdf/10.1103/PhysRevResearch.5.043158
oa: '1'
project:
- _id: '53'
  name: 'TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden
    Konzepten zu funktionellen Strukturen'
- _id: '56'
  name: 'TRR 142 - C: TRR 142 - Project Area C'
- _id: '174'
  name: 'TRR 142 - C10: TRR 142 -  Erzeugung und Charakterisierung von Quantenlicht
    in nichtlinearen Systemen: Eine theoretische Analyse (C10*)'
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Physical Review Research
publication_identifier:
  issn:
  - 2643-1564
publication_status: published
publisher: American Physical Society (APS)
status: public
title: Phase sensitivity of spatially broadband high-gain SU(1,1) interferometers
type: journal_article
user_id: '55907'
volume: 5
year: '2023'
...
---
_id: '61252'
abstract:
- lang: eng
  text: <jats:title>Abstract</jats:title><jats:p>The biexciton‐exciton emission cascade
    commonly used in quantum‐dot systems to generate polarization entanglement yields
    photons with intrinsically limited indistinguishability. In the present work,
    it focuses on the generation of pairs of photons with high degrees of polarization
    entanglement and simultaneously high indistinguishability. It achieves this goal
    by selectively reducing the biexciton lifetime with an optical resonator. It demonstrates
    that a suitably tailored circular Bragg reflector fulfills the requirements of
    sufficient selective Purcell enhancement of biexciton emission paired with spectrally
    broad photon extraction and twofold degenerate optical modes. The in‐depth theoretical
    study combines (i) the optimization of realistic photonic structures solving Maxwell's
    equations from which model parameters are extracted as input for (ii) microscopic
    simulations of quantum‐dot cavity excitation dynamics with full access to photon
    properties. It reports non‐trivial dependencies on system parameters and use the
    predictive power of the combined theoretical approach to determine the optimal
    range of Purcell enhancement that maximizes indistinguishability and entanglement
    to near unity values, here specifically for the telecom C‐band at 1550 nm.</jats:p>
article_number: '2300142'
author:
- first_name: David
  full_name: Bauch, David
  last_name: Bauch
- first_name: Dustin
  full_name: Siebert, Dustin
  last_name: Siebert
- first_name: Klaus D.
  full_name: Jöns, Klaus D.
  id: '85353'
  last_name: Jöns
- first_name: Jens
  full_name: Förstner, Jens
  id: '158'
  last_name: Förstner
  orcid: 0000-0001-7059-9862
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
citation:
  ama: Bauch D, Siebert D, Jöns KD, Förstner J, Schumacher S. On‐Demand Indistinguishable
    and Entangled Photons Using Tailored Cavity Designs. <i>Advanced Quantum Technologies</i>.
    2023;7(1). doi:<a href="https://doi.org/10.1002/qute.202300142">10.1002/qute.202300142</a>
  apa: Bauch, D., Siebert, D., Jöns, K. D., Förstner, J., &#38; Schumacher, S. (2023).
    On‐Demand Indistinguishable and Entangled Photons Using Tailored Cavity Designs.
    <i>Advanced Quantum Technologies</i>, <i>7</i>(1), Article 2300142. <a href="https://doi.org/10.1002/qute.202300142">https://doi.org/10.1002/qute.202300142</a>
  bibtex: '@article{Bauch_Siebert_Jöns_Förstner_Schumacher_2023, title={On‐Demand
    Indistinguishable and Entangled Photons Using Tailored Cavity Designs}, volume={7},
    DOI={<a href="https://doi.org/10.1002/qute.202300142">10.1002/qute.202300142</a>},
    number={12300142}, journal={Advanced Quantum Technologies}, publisher={Wiley},
    author={Bauch, David and Siebert, Dustin and Jöns, Klaus D. and Förstner, Jens
    and Schumacher, Stefan}, year={2023} }'
  chicago: Bauch, David, Dustin Siebert, Klaus D. Jöns, Jens Förstner, and Stefan
    Schumacher. “On‐Demand Indistinguishable and Entangled Photons Using Tailored
    Cavity Designs.” <i>Advanced Quantum Technologies</i> 7, no. 1 (2023). <a href="https://doi.org/10.1002/qute.202300142">https://doi.org/10.1002/qute.202300142</a>.
  ieee: 'D. Bauch, D. Siebert, K. D. Jöns, J. Förstner, and S. Schumacher, “On‐Demand
    Indistinguishable and Entangled Photons Using Tailored Cavity Designs,” <i>Advanced
    Quantum Technologies</i>, vol. 7, no. 1, Art. no. 2300142, 2023, doi: <a href="https://doi.org/10.1002/qute.202300142">10.1002/qute.202300142</a>.'
  mla: Bauch, David, et al. “On‐Demand Indistinguishable and Entangled Photons Using
    Tailored Cavity Designs.” <i>Advanced Quantum Technologies</i>, vol. 7, no. 1,
    2300142, Wiley, 2023, doi:<a href="https://doi.org/10.1002/qute.202300142">10.1002/qute.202300142</a>.
  short: D. Bauch, D. Siebert, K.D. Jöns, J. Förstner, S. Schumacher, Advanced Quantum
    Technologies 7 (2023).
date_created: 2025-09-12T11:11:56Z
date_updated: 2025-09-12T11:16:12Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '642'
- _id: '61'
- _id: '230'
- _id: '35'
- _id: '34'
- _id: '429'
- _id: '27'
- _id: '623'
doi: 10.1002/qute.202300142
intvolume: '         7'
issue: '1'
language:
- iso: eng
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: '55'
  name: TRR 142 - Project Area B
- _id: '56'
  name: TRR 142 - Project Area C
- _id: '167'
  name: 'TRR 142; TP B06: Ultraschnelle kohärente opto-elektronische Kontrolle eines
    photonischen Quantensystems'
- _id: '173'
  name: 'TRR 142; TP C09: Ideale Erzeugung von Photonenpaaren für Verschränkungsaustausch
    bei Telekom Wellenlängen'
- _id: '266'
  name: 'PhoQC: Photonisches Quantencomputing'
publication: Advanced Quantum Technologies
publication_identifier:
  issn:
  - 2511-9044
  - 2511-9044
publication_status: published
publisher: Wiley
status: public
title: On‐Demand Indistinguishable and Entangled Photons Using Tailored Cavity Designs
type: journal_article
user_id: '16199'
volume: 7
year: '2023'
...
---
_id: '61266'
abstract:
- lang: eng
  text: <jats:p>This review examines the use of continuous-variable spectroscopy techniques
    for investigating quantum coherence and light-matter interactions in semiconductor
    systems with ultrafast dynamics. Special emphasis is placed on multichannel homodyne
    detection as a powerful tool to measure the quantum coherence and the full density
    matrix of a polariton system. Observations, such as coherence times that exceed
    the nanosecond scale obtained by monitoring the temporal decay of quantum coherence
    in a polariton condensate, are discussed. Proof-of-concept experiments and numerical
    simulations that demonstrate the enhanced resourcefulness of the produced system
    states for modern quantum protocols are assessed. The combination of tailored
    resource quantifiers and ultrafast spectroscopy techniques that have recently
    been demonstrated paves the way for future applications of quantum information
    technologies.</jats:p>
article_number: '2997'
author:
- first_name: Carolin
  full_name: Lüders, Carolin
  last_name: Lüders
- first_name: Franziska
  full_name: Barkhausen, Franziska
  id: '63631'
  last_name: Barkhausen
- first_name: Matthias
  full_name: Pukrop, Matthias
  last_name: Pukrop
- first_name: Elena
  full_name: Rozas, Elena
  last_name: Rozas
- first_name: Jan
  full_name: Sperling, Jan
  id: '75127'
  last_name: Sperling
  orcid: 0000-0002-5844-3205
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
- first_name: Marc
  full_name: Aßmann, Marc
  last_name: Aßmann
citation:
  ama: Lüders C, Barkhausen F, Pukrop M, et al. Continuous-variable quantum optics
    and resource theory for ultrafast semiconductor spectroscopy [Invited]. <i>Optical
    Materials Express</i>. 2023;13(11). doi:<a href="https://doi.org/10.1364/ome.497006">10.1364/ome.497006</a>
  apa: Lüders, C., Barkhausen, F., Pukrop, M., Rozas, E., Sperling, J., Schumacher,
    S., &#38; Aßmann, M. (2023). Continuous-variable quantum optics and resource theory
    for ultrafast semiconductor spectroscopy [Invited]. <i>Optical Materials Express</i>,
    <i>13</i>(11), Article 2997. <a href="https://doi.org/10.1364/ome.497006">https://doi.org/10.1364/ome.497006</a>
  bibtex: '@article{Lüders_Barkhausen_Pukrop_Rozas_Sperling_Schumacher_Aßmann_2023,
    title={Continuous-variable quantum optics and resource theory for ultrafast semiconductor
    spectroscopy [Invited]}, volume={13}, DOI={<a href="https://doi.org/10.1364/ome.497006">10.1364/ome.497006</a>},
    number={112997}, journal={Optical Materials Express}, publisher={Optica Publishing
    Group}, author={Lüders, Carolin and Barkhausen, Franziska and Pukrop, Matthias
    and Rozas, Elena and Sperling, Jan and Schumacher, Stefan and Aßmann, Marc}, year={2023}
    }'
  chicago: Lüders, Carolin, Franziska Barkhausen, Matthias Pukrop, Elena Rozas, Jan
    Sperling, Stefan Schumacher, and Marc Aßmann. “Continuous-Variable Quantum Optics
    and Resource Theory for Ultrafast Semiconductor Spectroscopy [Invited].” <i>Optical
    Materials Express</i> 13, no. 11 (2023). <a href="https://doi.org/10.1364/ome.497006">https://doi.org/10.1364/ome.497006</a>.
  ieee: 'C. Lüders <i>et al.</i>, “Continuous-variable quantum optics and resource
    theory for ultrafast semiconductor spectroscopy [Invited],” <i>Optical Materials
    Express</i>, vol. 13, no. 11, Art. no. 2997, 2023, doi: <a href="https://doi.org/10.1364/ome.497006">10.1364/ome.497006</a>.'
  mla: Lüders, Carolin, et al. “Continuous-Variable Quantum Optics and Resource Theory
    for Ultrafast Semiconductor Spectroscopy [Invited].” <i>Optical Materials Express</i>,
    vol. 13, no. 11, 2997, Optica Publishing Group, 2023, doi:<a href="https://doi.org/10.1364/ome.497006">10.1364/ome.497006</a>.
  short: C. Lüders, F. Barkhausen, M. Pukrop, E. Rozas, J. Sperling, S. Schumacher,
    M. Aßmann, Optical Materials Express 13 (2023).
date_created: 2025-09-12T11:40:26Z
date_updated: 2025-09-12T11:41:42Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '706'
- _id: '35'
- _id: '230'
- _id: '27'
- _id: '623'
doi: 10.1364/ome.497006
intvolume: '        13'
issue: '11'
language:
- iso: eng
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '266'
  name: 'PhoQC: Photonisches Quantencomputing'
publication: Optical Materials Express
publication_identifier:
  issn:
  - 2159-3930
publication_status: published
publisher: Optica Publishing Group
status: public
title: Continuous-variable quantum optics and resource theory for ultrafast semiconductor
  spectroscopy [Invited]
type: journal_article
user_id: '16199'
volume: 13
year: '2023'
...
---
_id: '61264'
author:
- first_name: Yueyang
  full_name: Yu, Yueyang
  last_name: Yu
- first_name: Chuan-Ding
  full_name: Dong, Chuan-Ding
  last_name: Dong
- first_name: Rolf
  full_name: Binder, Rolf
  last_name: Binder
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
- first_name: Cun-Zheng
  full_name: Ning, Cun-Zheng
  last_name: Ning
citation:
  ama: Yu Y, Dong C-D, Binder R, Schumacher S, Ning C-Z. Strain-Induced Indirect-to-Direct
    Bandgap Transition, Photoluminescence Enhancement, and Linewidth Reduction in
    Bilayer MoTe<sub>2</sub>. <i>ACS Nano</i>. 2023;17(5):4230-4238. doi:<a href="https://doi.org/10.1021/acsnano.2c01665">10.1021/acsnano.2c01665</a>
  apa: Yu, Y., Dong, C.-D., Binder, R., Schumacher, S., &#38; Ning, C.-Z. (2023).
    Strain-Induced Indirect-to-Direct Bandgap Transition, Photoluminescence Enhancement,
    and Linewidth Reduction in Bilayer MoTe<sub>2</sub>. <i>ACS Nano</i>, <i>17</i>(5),
    4230–4238. <a href="https://doi.org/10.1021/acsnano.2c01665">https://doi.org/10.1021/acsnano.2c01665</a>
  bibtex: '@article{Yu_Dong_Binder_Schumacher_Ning_2023, title={Strain-Induced Indirect-to-Direct
    Bandgap Transition, Photoluminescence Enhancement, and Linewidth Reduction in
    Bilayer MoTe<sub>2</sub>}, volume={17}, DOI={<a href="https://doi.org/10.1021/acsnano.2c01665">10.1021/acsnano.2c01665</a>},
    number={5}, journal={ACS Nano}, publisher={American Chemical Society (ACS)}, author={Yu,
    Yueyang and Dong, Chuan-Ding and Binder, Rolf and Schumacher, Stefan and Ning,
    Cun-Zheng}, year={2023}, pages={4230–4238} }'
  chicago: 'Yu, Yueyang, Chuan-Ding Dong, Rolf Binder, Stefan Schumacher, and Cun-Zheng
    Ning. “Strain-Induced Indirect-to-Direct Bandgap Transition, Photoluminescence
    Enhancement, and Linewidth Reduction in Bilayer MoTe<sub>2</sub>.” <i>ACS Nano</i>
    17, no. 5 (2023): 4230–38. <a href="https://doi.org/10.1021/acsnano.2c01665">https://doi.org/10.1021/acsnano.2c01665</a>.'
  ieee: 'Y. Yu, C.-D. Dong, R. Binder, S. Schumacher, and C.-Z. Ning, “Strain-Induced
    Indirect-to-Direct Bandgap Transition, Photoluminescence Enhancement, and Linewidth
    Reduction in Bilayer MoTe<sub>2</sub>,” <i>ACS Nano</i>, vol. 17, no. 5, pp. 4230–4238,
    2023, doi: <a href="https://doi.org/10.1021/acsnano.2c01665">10.1021/acsnano.2c01665</a>.'
  mla: Yu, Yueyang, et al. “Strain-Induced Indirect-to-Direct Bandgap Transition,
    Photoluminescence Enhancement, and Linewidth Reduction in Bilayer MoTe<sub>2</sub>.”
    <i>ACS Nano</i>, vol. 17, no. 5, American Chemical Society (ACS), 2023, pp. 4230–38,
    doi:<a href="https://doi.org/10.1021/acsnano.2c01665">10.1021/acsnano.2c01665</a>.
  short: Y. Yu, C.-D. Dong, R. Binder, S. Schumacher, C.-Z. Ning, ACS Nano 17 (2023)
    4230–4238.
date_created: 2025-09-12T11:36:52Z
date_updated: 2025-09-12T11:37:52Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1021/acsnano.2c01665
intvolume: '        17'
issue: '5'
language:
- iso: eng
page: 4230-4238
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACS Nano
publication_identifier:
  issn:
  - 1936-0851
  - 1936-086X
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Strain-Induced Indirect-to-Direct Bandgap Transition, Photoluminescence Enhancement,
  and Linewidth Reduction in Bilayer MoTe<sub>2</sub>
type: journal_article
user_id: '16199'
volume: 17
year: '2023'
...
---
_id: '61267'
abstract:
- lang: eng
  text: <jats:p>Dynamics-induced interchain charge transfer in a polymer aggregate
    in stack configuration can be understood by single-oligomer polaron energy.</jats:p>
author:
- first_name: Fabian
  full_name: Bauch, Fabian
  last_name: Bauch
- first_name: Chuan-Ding
  full_name: Dong, Chuan-Ding
  last_name: Dong
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
citation:
  ama: Bauch F, Dong C-D, Schumacher S. Dynamics-induced charge transfer in semiconducting
    conjugated polymers. <i>Journal of Materials Chemistry C</i>. 2023;11(38):12992-12998.
    doi:<a href="https://doi.org/10.1039/d3tc02263c">10.1039/d3tc02263c</a>
  apa: Bauch, F., Dong, C.-D., &#38; Schumacher, S. (2023). Dynamics-induced charge
    transfer in semiconducting conjugated polymers. <i>Journal of Materials Chemistry
    C</i>, <i>11</i>(38), 12992–12998. <a href="https://doi.org/10.1039/d3tc02263c">https://doi.org/10.1039/d3tc02263c</a>
  bibtex: '@article{Bauch_Dong_Schumacher_2023, title={Dynamics-induced charge transfer
    in semiconducting conjugated polymers}, volume={11}, DOI={<a href="https://doi.org/10.1039/d3tc02263c">10.1039/d3tc02263c</a>},
    number={38}, journal={Journal of Materials Chemistry C}, publisher={Royal Society
    of Chemistry (RSC)}, author={Bauch, Fabian and Dong, Chuan-Ding and Schumacher,
    Stefan}, year={2023}, pages={12992–12998} }'
  chicago: 'Bauch, Fabian, Chuan-Ding Dong, and Stefan Schumacher. “Dynamics-Induced
    Charge Transfer in Semiconducting Conjugated Polymers.” <i>Journal of Materials
    Chemistry C</i> 11, no. 38 (2023): 12992–98. <a href="https://doi.org/10.1039/d3tc02263c">https://doi.org/10.1039/d3tc02263c</a>.'
  ieee: 'F. Bauch, C.-D. Dong, and S. Schumacher, “Dynamics-induced charge transfer
    in semiconducting conjugated polymers,” <i>Journal of Materials Chemistry C</i>,
    vol. 11, no. 38, pp. 12992–12998, 2023, doi: <a href="https://doi.org/10.1039/d3tc02263c">10.1039/d3tc02263c</a>.'
  mla: Bauch, Fabian, et al. “Dynamics-Induced Charge Transfer in Semiconducting Conjugated
    Polymers.” <i>Journal of Materials Chemistry C</i>, vol. 11, no. 38, Royal Society
    of Chemistry (RSC), 2023, pp. 12992–98, doi:<a href="https://doi.org/10.1039/d3tc02263c">10.1039/d3tc02263c</a>.
  short: F. Bauch, C.-D. Dong, S. Schumacher, Journal of Materials Chemistry C 11
    (2023) 12992–12998.
date_created: 2025-09-12T11:43:03Z
date_updated: 2025-09-12T11:43:49Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
- _id: '27'
doi: 10.1039/d3tc02263c
intvolume: '        11'
issue: '38'
language:
- iso: eng
page: 12992-12998
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Materials Chemistry C
publication_identifier:
  issn:
  - 2050-7526
  - 2050-7534
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: Dynamics-induced charge transfer in semiconducting conjugated polymers
type: journal_article
user_id: '16199'
volume: 11
year: '2023'
...
