---
_id: '61148'
abstract:
- lang: eng
  text: <jats:p>Predicting accurate band gaps and optical properties of lower-dimensional
    materials, including two-dimensional van der Waals (vdW) materials and their heterostructures,
    remains a challenge within density functional theory (DFT) due to their unique
    screening compared to their bulk counterparts. Additionally, accurate treatment
    of the dielectric response is crucial for developing and applying screened-exchange
    dielectric-dependent range-separated hybrid functionals (SE-DD-RSH) for vdW materials.
    In this work, we introduce a SE-DD-RSH functional to the 2D vdW materials like
    <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:msub><a:mi>MoS</a:mi><a:mn>2</a:mn></a:msub></a:math>,
    <b:math xmlns:b="http://www.w3.org/1998/Math/MathML"><b:msub><b:mi>WS</b:mi><b:mn>2</b:mn></b:msub></b:math>,
    <c:math xmlns:c="http://www.w3.org/1998/Math/MathML"><c:mrow><c:mi>h</c:mi><c:mi>BN</c:mi></c:mrow></c:math>,
    black phosphorus (BP), and <d:math xmlns:d="http://www.w3.org/1998/Math/MathML"><d:mi>β</d:mi><d:mtext>−</d:mtext><d:mi>InSe</d:mi></d:math>.
    By accounting for in-plane and out-of-plane dielectric responses, our method achieves
    accuracy comparable to advanced many-body techniques like <e:math xmlns:e="http://www.w3.org/1998/Math/MathML"><e:mrow><e:msub><e:mi>G</e:mi><e:mn>0</e:mn></e:msub><e:msub><e:mi>W</e:mi><e:mn>0</e:mn></e:msub></e:mrow></e:math>
    and BSE@<f:math xmlns:f="http://www.w3.org/1998/Math/MathML"><f:mrow><f:msub><f:mi>G</f:mi><f:mn>0</f:mn></f:msub><f:msub><f:mi>W</f:mi><f:mn>0</f:mn></f:msub></f:mrow></f:math>
    at a lower computational cost. We demonstrate improved band gap predictions and
    optical absorption spectra for both bulk and layered structures, including some
    heterostructures like <g:math xmlns:g="http://www.w3.org/1998/Math/MathML"><g:msub><g:mi>MoS</g:mi><g:mn>2</g:mn></g:msub><g:mo>/</g:mo><g:msub><g:mi>WS</g:mi><g:mn>2</g:mn></g:msub></g:math>.
    This approach offers a practical and precise tool for exploring electronic and
    optical phenomena in 2D materials, paving the way for efficient computational
    studies of layered systems.</jats:p>
article_number: '045128'
article_type: original
author:
- first_name: Arghya
  full_name: Ghosh, Arghya
  last_name: Ghosh
- first_name: Subrata
  full_name: Jana, Subrata
  last_name: Jana
- first_name: Manoar
  full_name: Hossain, Manoar
  id: '114619'
  last_name: Hossain
  orcid: https://orcid.org/0000-0002-0737-7981
- first_name: Dimple
  full_name: Rani, Dimple
  last_name: Rani
- first_name: Szymon
  full_name: Śmiga, Szymon
  last_name: Śmiga
- first_name: Prasanjit
  full_name: Samal, Prasanjit
  last_name: Samal
citation:
  ama: Ghosh A, Jana S, Hossain M, Rani D, Śmiga S, Samal P. Advancing excited-state
    properties of two-dimensional materials using a dielectric-dependent hybrid functional.
    <i>Physical Review B</i>. 2025;112(4). doi:<a href="https://doi.org/10.1103/8vvn-k9p3">10.1103/8vvn-k9p3</a>
  apa: Ghosh, A., Jana, S., Hossain, M., Rani, D., Śmiga, S., &#38; Samal, P. (2025).
    Advancing excited-state properties of two-dimensional materials using a dielectric-dependent
    hybrid functional. <i>Physical Review B</i>, <i>112</i>(4), Article 045128. <a
    href="https://doi.org/10.1103/8vvn-k9p3">https://doi.org/10.1103/8vvn-k9p3</a>
  bibtex: '@article{Ghosh_Jana_Hossain_Rani_Śmiga_Samal_2025, title={Advancing excited-state
    properties of two-dimensional materials using a dielectric-dependent hybrid functional},
    volume={112}, DOI={<a href="https://doi.org/10.1103/8vvn-k9p3">10.1103/8vvn-k9p3</a>},
    number={4045128}, journal={Physical Review B}, publisher={American Physical Society
    (APS)}, author={Ghosh, Arghya and Jana, Subrata and Hossain, Manoar and Rani,
    Dimple and Śmiga, Szymon and Samal, Prasanjit}, year={2025} }'
  chicago: Ghosh, Arghya, Subrata Jana, Manoar Hossain, Dimple Rani, Szymon Śmiga,
    and Prasanjit Samal. “Advancing Excited-State Properties of Two-Dimensional Materials
    Using a Dielectric-Dependent Hybrid Functional.” <i>Physical Review B</i> 112,
    no. 4 (2025). <a href="https://doi.org/10.1103/8vvn-k9p3">https://doi.org/10.1103/8vvn-k9p3</a>.
  ieee: 'A. Ghosh, S. Jana, M. Hossain, D. Rani, S. Śmiga, and P. Samal, “Advancing
    excited-state properties of two-dimensional materials using a dielectric-dependent
    hybrid functional,” <i>Physical Review B</i>, vol. 112, no. 4, Art. no. 045128,
    2025, doi: <a href="https://doi.org/10.1103/8vvn-k9p3">10.1103/8vvn-k9p3</a>.'
  mla: Ghosh, Arghya, et al. “Advancing Excited-State Properties of Two-Dimensional
    Materials Using a Dielectric-Dependent Hybrid Functional.” <i>Physical Review
    B</i>, vol. 112, no. 4, 045128, American Physical Society (APS), 2025, doi:<a
    href="https://doi.org/10.1103/8vvn-k9p3">10.1103/8vvn-k9p3</a>.
  short: A. Ghosh, S. Jana, M. Hossain, D. Rani, S. Śmiga, P. Samal, Physical Review
    B 112 (2025).
date_created: 2025-09-08T09:45:24Z
date_updated: 2026-01-27T15:15:37Z
ddc:
- '530'
doi: 10.1103/8vvn-k9p3
file:
- access_level: closed
  content_type: application/pdf
  creator: manoar
  date_created: 2026-01-27T15:14:55Z
  date_updated: 2026-01-27T15:14:55Z
  file_id: '63761'
  file_name: PhysRevB.109.045133.pdf
  file_size: 2473091
  relation: main_file
  success: 1
file_date_updated: 2026-01-27T15:14:55Z
has_accepted_license: '1'
intvolume: '       112'
issue: '4'
language:
- iso: eng
publication: Physical Review B
publication_identifier:
  issn:
  - 2469-9950
  - 2469-9969
publication_status: published
publisher: American Physical Society (APS)
status: public
title: Advancing excited-state properties of two-dimensional materials using a dielectric-dependent
  hybrid functional
type: journal_article
user_id: '114619'
volume: 112
year: '2025'
...
---
_id: '62981'
abstract:
- lang: eng
  text: "Otus is a high-performance computing cluster that was launched in 2025 and
    is operated by the Paderborn Center for Parallel Computing (PC2) at Paderborn
    University in Germany. The system is part of the National High Performance Computing
    (NHR) initiative. Otus complements the previous supercomputer Noctua 2, offering
    approximately twice the computing power while retaining the three node types that
    were characteristic of Noctua 2: 1) CPU compute nodes with different memory capacities,
    2) high-end GPU nodes, and 3) HPC-grade FPGA nodes. On the Top500 list, which
    ranks the 500 most powerful supercomputers in the world, Otus is in position 164
    with the CPU partition and in position 255 with the GPU partition (June 2025).
    On the Green500 list, ranking the 500 most energy-efficient supercomputers in
    the world, Otus is in position 5 with the GPU partition (June 2025).\r\n\r\n\r\nThis
    article provides a comprehensive overview of the system in terms of its hardware,
    software, system integration, and its overall integration into the data center
    building to ensure energy-efficient operation. The article aims to provide unique
    insights for scientists using the system and for other centers operating HPC clusters.
    The article will be continuously updated to reflect the latest system setup and
    measurements. "
author:
- first_name: Sadaf
  full_name: Ehtesabi, Sadaf
  id: '116116'
  last_name: Ehtesabi
- first_name: Manoar
  full_name: Hossain, Manoar
  id: '114619'
  last_name: Hossain
  orcid: https://orcid.org/0000-0002-0737-7981
- first_name: Tobias
  full_name: Kenter, Tobias
  id: '3145'
  last_name: Kenter
- first_name: Andreas
  full_name: Krawinkel, Andreas
  id: '15275'
  last_name: Krawinkel
- first_name: Lukas
  full_name: Ostermann, Lukas
  id: '69976'
  last_name: Ostermann
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
- first_name: Heinrich
  full_name: Riebler, Heinrich
  id: '8961'
  last_name: Riebler
- first_name: Stefan
  full_name: Rohde, Stefan
  id: '34009'
  last_name: Rohde
- first_name: Robert
  full_name: Schade, Robert
  id: '75963'
  last_name: Schade
  orcid: 0000-0002-6268-5397
- first_name: Michael
  full_name: Schwarz, Michael
  id: '5312'
  last_name: Schwarz
- first_name: Jens
  full_name: Simon, Jens
  id: '15273'
  last_name: Simon
- first_name: Nils
  full_name: Winnwa, Nils
  id: '61189'
  last_name: Winnwa
- first_name: Alex
  full_name: Wiens, Alex
  id: '23522'
  last_name: Wiens
  orcid: 0000-0003-1764-9773
- first_name: Xin
  full_name: Wu, Xin
  id: '77439'
  last_name: Wu
citation:
  ama: Ehtesabi S, Hossain M, Kenter T, et al. <i>Otus Supercomputer</i>. Vol 1. Paderborn
    Center for Parallel Computing (PC2); 2025. doi:<a href="https://doi.org/10.48550/ARXIV.2512.07401">10.48550/ARXIV.2512.07401</a>
  apa: Ehtesabi, S., Hossain, M., Kenter, T., Krawinkel, A., Ostermann, L., Plessl,
    C., Riebler, H., Rohde, S., Schade, R., Schwarz, M., Simon, J., Winnwa, N., Wiens,
    A., &#38; Wu, X. (2025). <i>Otus Supercomputer</i> (Vol. 1). Paderborn Center
    for Parallel Computing (PC2). <a href="https://doi.org/10.48550/ARXIV.2512.07401">https://doi.org/10.48550/ARXIV.2512.07401</a>
  bibtex: '@book{Ehtesabi_Hossain_Kenter_Krawinkel_Ostermann_Plessl_Riebler_Rohde_Schade_Schwarz_et
    al._2025, place={Paderborn}, series={PC2 Tech­nic­al Re­port Series}, title={Otus
    Supercomputer}, volume={1}, DOI={<a href="https://doi.org/10.48550/ARXIV.2512.07401">10.48550/ARXIV.2512.07401</a>},
    publisher={Paderborn Center for Parallel Computing (PC2)}, author={Ehtesabi, Sadaf
    and Hossain, Manoar and Kenter, Tobias and Krawinkel, Andreas and Ostermann, Lukas
    and Plessl, Christian and Riebler, Heinrich and Rohde, Stefan and Schade, Robert
    and Schwarz, Michael and et al.}, year={2025}, collection={PC2 Tech­nic­al Re­port
    Series} }'
  chicago: 'Ehtesabi, Sadaf, Manoar Hossain, Tobias Kenter, Andreas Krawinkel, Lukas
    Ostermann, Christian Plessl, Heinrich Riebler, et al. <i>Otus Supercomputer</i>.
    Vol. 1. PC2 Tech­nic­al Re­port Series. Paderborn: Paderborn Center for Parallel
    Computing (PC2), 2025. <a href="https://doi.org/10.48550/ARXIV.2512.07401">https://doi.org/10.48550/ARXIV.2512.07401</a>.'
  ieee: 'S. Ehtesabi <i>et al.</i>, <i>Otus Supercomputer</i>, vol. 1. Paderborn:
    Paderborn Center for Parallel Computing (PC2), 2025.'
  mla: Ehtesabi, Sadaf, et al. <i>Otus Supercomputer</i>. Paderborn Center for Parallel
    Computing (PC2), 2025, doi:<a href="https://doi.org/10.48550/ARXIV.2512.07401">10.48550/ARXIV.2512.07401</a>.
  short: S. Ehtesabi, M. Hossain, T. Kenter, A. Krawinkel, L. Ostermann, C. Plessl,
    H. Riebler, S. Rohde, R. Schade, M. Schwarz, J. Simon, N. Winnwa, A. Wiens, X.
    Wu, Otus Supercomputer, Paderborn Center for Parallel Computing (PC2), Paderborn,
    2025.
date_created: 2025-12-09T09:11:04Z
date_updated: 2026-03-25T11:50:31Z
ddc:
- '004'
department:
- _id: '27'
- _id: '518'
doi: 10.48550/ARXIV.2512.07401
file:
- access_level: open_access
  content_type: application/pdf
  creator: deffel
  date_created: 2025-12-09T09:19:12Z
  date_updated: 2026-03-25T11:50:30Z
  file_id: '62982'
  file_name: 2512.07401v1.pdf
  file_size: 4535595
  relation: main_file
file_date_updated: 2026-03-25T11:50:30Z
has_accepted_license: '1'
intvolume: '         1'
keyword:
- Otus
- Supercomputer
- FPGA
- PC2
- Paderborn Center for Parallel Computing
- Noctua 2
- HPC
language:
- iso: eng
oa: '1'
page: '33'
place: Paderborn
publication_status: published
publisher: Paderborn Center for Parallel Computing (PC2)
report_number: PC2TR-2025-1
series_title: PC2 Tech­nic­al Re­port Series
status: public
title: Otus Supercomputer
type: report
user_id: '23522'
volume: 1
year: '2025'
...