---
_id: '37656'
article_number: '2200308'
author:
- first_name: Luis Joel
full_name: Glahn, Luis Joel
last_name: Glahn
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Sergej
full_name: Neufeld, Sergej
last_name: Neufeld
- first_name: Mohammad Amin
full_name: Zare Pour, Mohammad Amin
last_name: Zare Pour
- first_name: Agnieszka
full_name: Paszuk, Agnieszka
last_name: Paszuk
- first_name: David
full_name: Ostheimer, David
last_name: Ostheimer
- first_name: Sahar
full_name: Shekarabi, Sahar
last_name: Shekarabi
- first_name: Oleksandr
full_name: Romanyuk, Oleksandr
last_name: Romanyuk
- first_name: Dominik Christian
full_name: Moritz, Dominik Christian
last_name: Moritz
- first_name: Jan Philipp
full_name: Hofmann, Jan Philipp
last_name: Hofmann
- first_name: Wolfram
full_name: Jaegermann, Wolfram
last_name: Jaegermann
- first_name: Thomas
full_name: Hannappel, Thomas
last_name: Hannappel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Glahn LJ, Ruiz Alvarado IA, Neufeld S, et al. Clean and Hydrogen‐Adsorbed
AlInP(001) Surfaces: Structures and Electronic Properties. physica status solidi
(b). 2022;259(11). doi:10.1002/pssb.202200308'
apa: 'Glahn, L. J., Ruiz Alvarado, I. A., Neufeld, S., Zare Pour, M. A., Paszuk,
A., Ostheimer, D., Shekarabi, S., Romanyuk, O., Moritz, D. C., Hofmann, J. P.,
Jaegermann, W., Hannappel, T., & Schmidt, W. G. (2022). Clean and Hydrogen‐Adsorbed
AlInP(001) Surfaces: Structures and Electronic Properties. Physica Status Solidi
(b), 259(11), Article 2200308. https://doi.org/10.1002/pssb.202200308'
bibtex: '@article{Glahn_Ruiz Alvarado_Neufeld_Zare Pour_Paszuk_Ostheimer_Shekarabi_Romanyuk_Moritz_Hofmann_et
al._2022, title={Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and
Electronic Properties}, volume={259}, DOI={10.1002/pssb.202200308},
number={112200308}, journal={physica status solidi (b)}, publisher={Wiley}, author={Glahn,
Luis Joel and Ruiz Alvarado, Isaac Azahel and Neufeld, Sergej and Zare Pour, Mohammad
Amin and Paszuk, Agnieszka and Ostheimer, David and Shekarabi, Sahar and Romanyuk,
Oleksandr and Moritz, Dominik Christian and Hofmann, Jan Philipp and et al.},
year={2022} }'
chicago: 'Glahn, Luis Joel, Isaac Azahel Ruiz Alvarado, Sergej Neufeld, Mohammad
Amin Zare Pour, Agnieszka Paszuk, David Ostheimer, Sahar Shekarabi, et al. “Clean
and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.”
Physica Status Solidi (b) 259, no. 11 (2022). https://doi.org/10.1002/pssb.202200308.'
ieee: 'L. J. Glahn et al., “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces:
Structures and Electronic Properties,” physica status solidi (b), vol.
259, no. 11, Art. no. 2200308, 2022, doi: 10.1002/pssb.202200308.'
mla: 'Glahn, Luis Joel, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces:
Structures and Electronic Properties.” Physica Status Solidi (b), vol.
259, no. 11, 2200308, Wiley, 2022, doi:10.1002/pssb.202200308.'
short: L.J. Glahn, I.A. Ruiz Alvarado, S. Neufeld, M.A. Zare Pour, A. Paszuk, D.
Ostheimer, S. Shekarabi, O. Romanyuk, D.C. Moritz, J.P. Hofmann, W. Jaegermann,
T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 259 (2022).
date_created: 2023-01-20T09:19:43Z
date_updated: 2023-04-20T13:59:01Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1002/pssb.202200308
intvolume: ' 259'
issue: '11'
keyword:
- Condensed Matter Physics
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: physica status solidi (b)
publication_identifier:
issn:
- 0370-1972
- 1521-3951
publication_status: published
publisher: Wiley
status: public
title: 'Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic
Properties'
type: journal_article
user_id: '16199'
volume: 259
year: '2022'
...
---
_id: '37710'
author:
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Ruiz Alvarado IA, Schmidt WG. Water/InP(001) from Density Functional Theory.
ACS Omega. 2022;7(23):19355-19364. doi:10.1021/acsomega.2c00948
apa: Ruiz Alvarado, I. A., & Schmidt, W. G. (2022). Water/InP(001) from Density
Functional Theory. ACS Omega, 7(23), 19355–19364. https://doi.org/10.1021/acsomega.2c00948
bibtex: '@article{Ruiz Alvarado_Schmidt_2022, title={Water/InP(001) from Density
Functional Theory}, volume={7}, DOI={10.1021/acsomega.2c00948},
number={23}, journal={ACS Omega}, publisher={American Chemical Society (ACS)},
author={Ruiz Alvarado, Isaac Azahel and Schmidt, Wolf Gero}, year={2022}, pages={19355–19364}
}'
chicago: 'Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from
Density Functional Theory.” ACS Omega 7, no. 23 (2022): 19355–64. https://doi.org/10.1021/acsomega.2c00948.'
ieee: 'I. A. Ruiz Alvarado and W. G. Schmidt, “Water/InP(001) from Density Functional
Theory,” ACS Omega, vol. 7, no. 23, pp. 19355–19364, 2022, doi: 10.1021/acsomega.2c00948.'
mla: Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density
Functional Theory.” ACS Omega, vol. 7, no. 23, American Chemical Society
(ACS), 2022, pp. 19355–64, doi:10.1021/acsomega.2c00948.
short: I.A. Ruiz Alvarado, W.G. Schmidt, ACS Omega 7 (2022) 19355–19364.
date_created: 2023-01-20T11:16:22Z
date_updated: 2023-04-20T13:59:34Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1021/acsomega.2c00948
intvolume: ' 7'
issue: '23'
keyword:
- General Chemical Engineering
- General Chemistry
language:
- iso: eng
page: 19355-19364
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: ACS Omega
publication_identifier:
issn:
- 2470-1343
- 2470-1343
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Water/InP(001) from Density Functional Theory
type: journal_article
user_id: '16199'
volume: 7
year: '2022'
...
---
_id: '37681'
author:
- first_name: Dominik Christian
full_name: Moritz, Dominik Christian
last_name: Moritz
- first_name: Isaac Azahel
full_name: Ruiz Alvarado, Isaac Azahel
id: '79462'
last_name: Ruiz Alvarado
orcid: 0000-0002-4710-1170
- first_name: Mohammad Amin
full_name: Zare Pour, Mohammad Amin
last_name: Zare Pour
- first_name: Agnieszka
full_name: Paszuk, Agnieszka
last_name: Paszuk
- first_name: Tilo
full_name: Frieß, Tilo
last_name: Frieß
- first_name: Erich
full_name: Runge, Erich
last_name: Runge
- first_name: Jan P.
full_name: Hofmann, Jan P.
last_name: Hofmann
- first_name: Thomas
full_name: Hannappel, Thomas
last_name: Hannappel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: Wolfram
full_name: Jaegermann, Wolfram
last_name: Jaegermann
citation:
ama: 'Moritz DC, Ruiz Alvarado IA, Zare Pour MA, et al. P-Terminated InP (001) Surfaces:
Surface Band Bending and Reactivity to Water. ACS Applied Materials &
Interfaces. 2022;14(41):47255-47261. doi:10.1021/acsami.2c13352'
apa: 'Moritz, D. C., Ruiz Alvarado, I. A., Zare Pour, M. A., Paszuk, A., Frieß,
T., Runge, E., Hofmann, J. P., Hannappel, T., Schmidt, W. G., & Jaegermann,
W. (2022). P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity
to Water. ACS Applied Materials & Interfaces, 14(41), 47255–47261.
https://doi.org/10.1021/acsami.2c13352'
bibtex: '@article{Moritz_Ruiz Alvarado_Zare Pour_Paszuk_Frieß_Runge_Hofmann_Hannappel_Schmidt_Jaegermann_2022,
title={P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to
Water}, volume={14}, DOI={10.1021/acsami.2c13352},
number={41}, journal={ACS Applied Materials & Interfaces}, publisher={American
Chemical Society (ACS)}, author={Moritz, Dominik Christian and Ruiz Alvarado,
Isaac Azahel and Zare Pour, Mohammad Amin and Paszuk, Agnieszka and Frieß, Tilo
and Runge, Erich and Hofmann, Jan P. and Hannappel, Thomas and Schmidt, Wolf Gero
and Jaegermann, Wolfram}, year={2022}, pages={47255–47261} }'
chicago: 'Moritz, Dominik Christian, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare
Pour, Agnieszka Paszuk, Tilo Frieß, Erich Runge, Jan P. Hofmann, Thomas Hannappel,
Wolf Gero Schmidt, and Wolfram Jaegermann. “P-Terminated InP (001) Surfaces: Surface
Band Bending and Reactivity to Water.” ACS Applied Materials & Interfaces
14, no. 41 (2022): 47255–61. https://doi.org/10.1021/acsami.2c13352.'
ieee: 'D. C. Moritz et al., “P-Terminated InP (001) Surfaces: Surface Band
Bending and Reactivity to Water,” ACS Applied Materials & Interfaces,
vol. 14, no. 41, pp. 47255–47261, 2022, doi: 10.1021/acsami.2c13352.'
mla: 'Moritz, Dominik Christian, et al. “P-Terminated InP (001) Surfaces: Surface
Band Bending and Reactivity to Water.” ACS Applied Materials & Interfaces,
vol. 14, no. 41, American Chemical Society (ACS), 2022, pp. 47255–61, doi:10.1021/acsami.2c13352.'
short: D.C. Moritz, I.A. Ruiz Alvarado, M.A. Zare Pour, A. Paszuk, T. Frieß, E.
Runge, J.P. Hofmann, T. Hannappel, W.G. Schmidt, W. Jaegermann, ACS Applied Materials
& Interfaces 14 (2022) 47255–47261.
date_created: 2023-01-20T10:02:58Z
date_updated: 2023-04-20T14:30:51Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1021/acsami.2c13352
intvolume: ' 14'
issue: '41'
keyword:
- General Materials Science
language:
- iso: eng
page: 47255-47261
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: ACS Applied Materials & Interfaces
publication_identifier:
issn:
- 1944-8244
- 1944-8252
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: 'P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water'
type: journal_article
user_id: '16199'
volume: 14
year: '2022'
...
---
_id: '40423'
abstract:
- lang: eng
text: Lewis-acid doping of organic semiconductors (OSCs) opens up new ways
of p-type doping and has recently become of significant interest.
author:
- first_name: Fabian
full_name: Bauch, Fabian
last_name: Bauch
- first_name: Chuan-Ding
full_name: Dong, Chuan-Ding
id: '67188'
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. Protonation-induced charge transfer and polaron
formation in organic semiconductors doped by Lewis acids. RSC Advances.
2022;12(22):13999-14006. doi:10.1039/d2ra02032g
apa: Bauch, F., Dong, C.-D., & Schumacher, S. (2022). Protonation-induced charge
transfer and polaron formation in organic semiconductors doped by Lewis acids.
RSC Advances, 12(22), 13999–14006. https://doi.org/10.1039/d2ra02032g
bibtex: '@article{Bauch_Dong_Schumacher_2022, title={Protonation-induced charge
transfer and polaron formation in organic semiconductors doped by Lewis acids},
volume={12}, DOI={10.1039/d2ra02032g},
number={22}, journal={RSC Advances}, publisher={Royal Society of Chemistry (RSC)},
author={Bauch, Fabian and Dong, Chuan-Ding and Schumacher, Stefan}, year={2022},
pages={13999–14006} }'
chicago: 'Bauch, Fabian, Chuan-Ding Dong, and Stefan Schumacher. “Protonation-Induced
Charge Transfer and Polaron Formation in Organic Semiconductors Doped by Lewis
Acids.” RSC Advances 12, no. 22 (2022): 13999–6. https://doi.org/10.1039/d2ra02032g.'
ieee: 'F. Bauch, C.-D. Dong, and S. Schumacher, “Protonation-induced charge transfer
and polaron formation in organic semiconductors doped by Lewis acids,” RSC
Advances, vol. 12, no. 22, pp. 13999–14006, 2022, doi: 10.1039/d2ra02032g.'
mla: Bauch, Fabian, et al. “Protonation-Induced Charge Transfer and Polaron Formation
in Organic Semiconductors Doped by Lewis Acids.” RSC Advances, vol. 12,
no. 22, Royal Society of Chemistry (RSC), 2022, pp. 13999–4006, doi:10.1039/d2ra02032g.
short: F. Bauch, C.-D. Dong, S. Schumacher, RSC Advances 12 (2022) 13999–14006.
date_created: 2023-01-26T15:27:12Z
date_updated: 2023-04-20T15:21:09Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '230'
- _id: '35'
doi: 10.1039/d2ra02032g
intvolume: ' 12'
issue: '22'
keyword:
- General Chemical Engineering
- General Chemistry
language:
- iso: eng
page: 13999-14006
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: RSC Advances
publication_identifier:
issn:
- 2046-2069
publication_status: published
publisher: Royal Society of Chemistry (RSC)
status: public
title: Protonation-induced charge transfer and polaron formation in organic semiconductors
doped by Lewis acids
type: journal_article
user_id: '16199'
volume: 12
year: '2022'
...
---
_id: '40425'
author:
- first_name: Thomas
full_name: Bathe, Thomas
last_name: Bathe
- first_name: Chuan-Ding
full_name: Dong, Chuan-Ding
id: '67188'
last_name: Dong
- first_name: Stefan
full_name: Schumacher, Stefan
id: '27271'
last_name: Schumacher
orcid: 0000-0003-4042-4951
citation:
ama: Bathe T, Dong C-D, Schumacher S. Microscopic Study of Molecular Double Doping.
The Journal of Physical Chemistry A. 2022;126(13):2075-2081. doi:10.1021/acs.jpca.1c09179
apa: Bathe, T., Dong, C.-D., & Schumacher, S. (2022). Microscopic Study of Molecular
Double Doping. The Journal of Physical Chemistry A, 126(13), 2075–2081.
https://doi.org/10.1021/acs.jpca.1c09179
bibtex: '@article{Bathe_Dong_Schumacher_2022, title={Microscopic Study of Molecular
Double Doping}, volume={126}, DOI={10.1021/acs.jpca.1c09179},
number={13}, journal={The Journal of Physical Chemistry A}, publisher={American
Chemical Society (ACS)}, author={Bathe, Thomas and Dong, Chuan-Ding and Schumacher,
Stefan}, year={2022}, pages={2075–2081} }'
chicago: 'Bathe, Thomas, Chuan-Ding Dong, and Stefan Schumacher. “Microscopic Study
of Molecular Double Doping.” The Journal of Physical Chemistry A 126, no.
13 (2022): 2075–81. https://doi.org/10.1021/acs.jpca.1c09179.'
ieee: 'T. Bathe, C.-D. Dong, and S. Schumacher, “Microscopic Study of Molecular
Double Doping,” The Journal of Physical Chemistry A, vol. 126, no. 13,
pp. 2075–2081, 2022, doi: 10.1021/acs.jpca.1c09179.'
mla: Bathe, Thomas, et al. “Microscopic Study of Molecular Double Doping.” The
Journal of Physical Chemistry A, vol. 126, no. 13, American Chemical Society
(ACS), 2022, pp. 2075–81, doi:10.1021/acs.jpca.1c09179.
short: T. Bathe, C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry A
126 (2022) 2075–2081.
date_created: 2023-01-26T15:31:50Z
date_updated: 2023-04-20T15:21:26Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '230'
- _id: '35'
doi: 10.1021/acs.jpca.1c09179
intvolume: ' 126'
issue: '13'
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 2075-2081
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The Journal of Physical Chemistry A
publication_identifier:
issn:
- 1089-5639
- 1520-5215
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Microscopic Study of Molecular Double Doping
type: journal_article
user_id: '16199'
volume: 126
year: '2022'
...
---
_id: '33965'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Tim
full_name: Bartley, Tim
id: '49683'
last_name: Bartley
- first_name: Hans-Georg
full_name: Steinrück, Hans-Georg
id: '84268'
last_name: Steinrück
orcid: 0000-0001-6373-0877
- first_name: Gerald
full_name: Henkel, Gerald
last_name: Henkel
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Bocchini A, Gerstmann U, Bartley T, Steinrück H-G, Henkel G, Schmidt WG. Electrochemical
performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional
theory. Phys Rev Materials. 2022;6:105401. doi:10.1103/PhysRevMaterials.6.105401
apa: Bocchini, A., Gerstmann, U., Bartley, T., Steinrück, H.-G., Henkel, G., &
Schmidt, W. G. (2022). Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion
batteries from density-functional theory. Phys. Rev. Materials, 6,
105401. https://doi.org/10.1103/PhysRevMaterials.6.105401
bibtex: '@article{Bocchini_Gerstmann_Bartley_Steinrück_Henkel_Schmidt_2022, title={Electrochemical
performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional
theory}, volume={6}, DOI={10.1103/PhysRevMaterials.6.105401},
journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Bocchini,
Adriana and Gerstmann, Uwe and Bartley, Tim and Steinrück, Hans-Georg and Henkel,
Gerald and Schmidt, Wolf Gero}, year={2022}, pages={105401} }'
chicago: 'Bocchini, Adriana, Uwe Gerstmann, Tim Bartley, Hans-Georg Steinrück, Gerald
Henkel, and Wolf Gero Schmidt. “Electrochemical Performance of KTiOAsO_4 (KTA)
in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials
6 (2022): 105401. https://doi.org/10.1103/PhysRevMaterials.6.105401.'
ieee: 'A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W.
G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries
from density-functional theory,” Phys. Rev. Materials, vol. 6, p. 105401,
2022, doi: 10.1103/PhysRevMaterials.6.105401.'
mla: Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in
Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials,
vol. 6, American Physical Society, 2022, p. 105401, doi:10.1103/PhysRevMaterials.6.105401.
short: A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt,
Phys. Rev. Materials 6 (2022) 105401.
date_created: 2022-10-31T15:00:19Z
date_updated: 2023-04-21T11:30:08Z
ddc:
- '530'
department:
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- _id: '295'
- _id: '230'
- _id: '2'
- _id: '165'
- _id: '633'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.1103/PhysRevMaterials.6.105401
file:
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content_type: application/pdf
creator: adrianab
date_created: 2022-10-31T15:05:24Z
date_updated: 2022-10-31T15:05:24Z
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project:
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name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
name: 'TRR 142: TRR 142'
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name: 'TRR 142 - B: TRR 142 - Project Area B'
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publication: Phys. Rev. Materials
publication_status: published
publisher: American Physical Society
status: public
title: Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from
density-functional theory
type: journal_article
user_id: '171'
volume: 6
year: '2022'
...
---
_id: '31254'
author:
- first_name: Adriana
full_name: Bocchini, Adriana
id: '58349'
last_name: Bocchini
orcid: 0000-0002-2134-3075
- first_name: Uwe
full_name: Gerstmann, Uwe
id: '171'
last_name: Gerstmann
orcid: 0000-0002-4476-223X
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: 'Bocchini A, Gerstmann U, Schmidt WG. Oxygen vacancies in KTiOPO_4: Optical
absorption from hybrid DFT. Phys Rev B. 2022;105:205118. doi:10.1103/PhysRevB.105.205118'
apa: 'Bocchini, A., Gerstmann, U., & Schmidt, W. G. (2022). Oxygen vacancies
in KTiOPO_4: Optical absorption from hybrid DFT. Phys. Rev. B, 105,
205118. https://doi.org/10.1103/PhysRevB.105.205118'
bibtex: '@article{Bocchini_Gerstmann_Schmidt_2022, title={Oxygen vacancies in KTiOPO_4:
Optical absorption from hybrid DFT}, volume={105}, DOI={10.1103/PhysRevB.105.205118},
journal={Phys. Rev. B}, publisher={American Physical Society}, author={Bocchini,
Adriana and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2022}, pages={205118}
}'
chicago: 'Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen Vacancies
in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B 105 (2022):
205118. https://doi.org/10.1103/PhysRevB.105.205118.'
ieee: 'A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4:
Optical absorption from hybrid DFT,” Phys. Rev. B, vol. 105, p. 205118,
2022, doi: 10.1103/PhysRevB.105.205118.'
mla: 'Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption
from Hybrid DFT.” Phys. Rev. B, vol. 105, American Physical Society, 2022,
p. 205118, doi:10.1103/PhysRevB.105.205118.'
short: A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.
date_created: 2022-05-16T14:41:02Z
date_updated: 2023-04-21T11:29:05Z
department:
- _id: '15'
- _id: '295'
- _id: '170'
- _id: '230'
- _id: '429'
- _id: '35'
- _id: '790'
doi: 10.1103/PhysRevB.105.205118
intvolume: ' 105'
language:
- iso: eng
page: '205118'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
- _id: '53'
name: 'TRR 142: TRR 142'
- _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'
name: 'TRR 142 - B07: TRR 142 - Subproject B07'
publication: Phys. Rev. B
publisher: American Physical Society
status: public
title: 'Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT'
type: journal_article
user_id: '171'
volume: 105
year: '2022'
...
---
_id: '27375'
author:
- first_name: Andreas Markus
full_name: Schulz, Andreas Markus
id: '63109'
last_name: Schulz
- first_name: Christian
full_name: Wecker, Christian
id: '29891'
last_name: Wecker
- first_name: Venkatesh
full_name: Inguva, Venkatesh
id: '75069'
last_name: Inguva
- first_name: Alexey S.
full_name: Lopatin, Alexey S.
last_name: Lopatin
- first_name: Eugeny Y.
full_name: Kenig, Eugeny Y.
id: '665'
last_name: Kenig
citation:
ama: Schulz AM, Wecker C, Inguva V, Lopatin AS, Kenig EY. A PLIC-based method for
species mass transfer at free fluid interfaces. Chemical Engineering Science.
2022;250. doi:10.1016/j.ces.2021.117357
apa: Schulz, A. M., Wecker, C., Inguva, V., Lopatin, A. S., & Kenig, E. Y. (2022).
A PLIC-based method for species mass transfer at free fluid interfaces. Chemical
Engineering Science, 250. https://doi.org/10.1016/j.ces.2021.117357
bibtex: '@article{Schulz_Wecker_Inguva_Lopatin_Kenig_2022, title={A PLIC-based method
for species mass transfer at free fluid interfaces}, volume={250}, DOI={10.1016/j.ces.2021.117357},
journal={Chemical Engineering Science}, publisher={Elsevier}, author={Schulz,
Andreas Markus and Wecker, Christian and Inguva, Venkatesh and Lopatin, Alexey
S. and Kenig, Eugeny Y.}, year={2022} }'
chicago: Schulz, Andreas Markus, Christian Wecker, Venkatesh Inguva, Alexey S. Lopatin,
and Eugeny Y. Kenig. “A PLIC-Based Method for Species Mass Transfer at Free Fluid
Interfaces.” Chemical Engineering Science 250 (2022). https://doi.org/10.1016/j.ces.2021.117357.
ieee: 'A. M. Schulz, C. Wecker, V. Inguva, A. S. Lopatin, and E. Y. Kenig, “A PLIC-based
method for species mass transfer at free fluid interfaces,” Chemical Engineering
Science, vol. 250, 2022, doi: 10.1016/j.ces.2021.117357.'
mla: Schulz, Andreas Markus, et al. “A PLIC-Based Method for Species Mass Transfer
at Free Fluid Interfaces.” Chemical Engineering Science, vol. 250, Elsevier,
2022, doi:10.1016/j.ces.2021.117357.
short: A.M. Schulz, C. Wecker, V. Inguva, A.S. Lopatin, E.Y. Kenig, Chemical Engineering
Science 250 (2022).
conference:
end_date: 2021-06-16
location: Muster location
name: Muster Conference
start_date: 2021-06-15
date_created: 2021-11-11T12:56:23Z
date_updated: 2023-04-27T15:40:57Z
department:
- _id: '145'
doi: 10.1016/j.ces.2021.117357
intvolume: ' 250'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Chemical Engineering Science
publisher: Elsevier
quality_controlled: '1'
status: public
title: A PLIC-based method for species mass transfer at free fluid interfaces
type: journal_article
user_id: '90390'
volume: 250
year: '2022'
...
---
_id: '28942'
author:
- first_name: Christian
full_name: Wecker, Christian
id: '29891'
last_name: Wecker
- first_name: Andreas Markus
full_name: Schulz, Andreas Markus
id: '63109'
last_name: Schulz
- first_name: Jens
full_name: Heine, Jens
last_name: Heine
- first_name: Hans Jörg
full_name: Bart, Hans Jörg
last_name: Bart
- first_name: Eugeny Y.
full_name: Kenig, Eugeny Y.
id: '665'
last_name: Kenig
citation:
ama: Wecker C, Schulz AM, Heine J, Bart HJ, Kenig EY. Droplet formation –a numerical
investigation of liquid-liquid systems with consideration of Marangoni convection.
International Journal of Heat and Mass Transfer. 2022;188. doi:10.1016/j.ijheatmasstransfer.2021.122465
apa: Wecker, C., Schulz, A. M., Heine, J., Bart, H. J., & Kenig, E. Y. (2022).
Droplet formation –a numerical investigation of liquid-liquid systems with consideration
of Marangoni convection. International Journal of Heat and Mass Transfer,
188. https://doi.org/10.1016/j.ijheatmasstransfer.2021.122465
bibtex: '@article{Wecker_Schulz_Heine_Bart_Kenig_2022, title={Droplet formation
–a numerical investigation of liquid-liquid systems with consideration of Marangoni
convection}, volume={188}, DOI={10.1016/j.ijheatmasstransfer.2021.122465},
journal={International Journal of Heat and Mass Transfer}, publisher={ELSEVIER},
author={Wecker, Christian and Schulz, Andreas Markus and Heine, Jens and Bart,
Hans Jörg and Kenig, Eugeny Y.}, year={2022} }'
chicago: Wecker, Christian, Andreas Markus Schulz, Jens Heine, Hans Jörg Bart, and
Eugeny Y. Kenig. “Droplet Formation –a Numerical Investigation of Liquid-Liquid
Systems with Consideration of Marangoni Convection.” International Journal
of Heat and Mass Transfer 188 (2022). https://doi.org/10.1016/j.ijheatmasstransfer.2021.122465.
ieee: 'C. Wecker, A. M. Schulz, J. Heine, H. J. Bart, and E. Y. Kenig, “Droplet
formation –a numerical investigation of liquid-liquid systems with consideration
of Marangoni convection,” International Journal of Heat and Mass Transfer,
vol. 188, 2022, doi: 10.1016/j.ijheatmasstransfer.2021.122465.'
mla: Wecker, Christian, et al. “Droplet Formation –a Numerical Investigation of
Liquid-Liquid Systems with Consideration of Marangoni Convection.” International
Journal of Heat and Mass Transfer, vol. 188, ELSEVIER, 2022, doi:10.1016/j.ijheatmasstransfer.2021.122465.
short: C. Wecker, A.M. Schulz, J. Heine, H.J. Bart, E.Y. Kenig, International Journal
of Heat and Mass Transfer 188 (2022).
date_created: 2021-12-15T11:14:48Z
date_updated: 2023-04-27T15:28:14Z
department:
- _id: '145'
doi: 10.1016/j.ijheatmasstransfer.2021.122465
intvolume: ' 188'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: International Journal of Heat and Mass Transfer
publication_status: published
publisher: ELSEVIER
quality_controlled: '1'
status: public
title: Droplet formation –a numerical investigation of liquid-liquid systems with
consideration of Marangoni convection
type: journal_article
user_id: '90390'
volume: 188
year: '2022'
...
---
_id: '44235'
article_number: '1110066'
author:
- first_name: Venkatesh
full_name: Inguva, Venkatesh
id: '75069'
last_name: Inguva
- first_name: Eugeny Y.
full_name: Kenig, Eugeny Y.
id: '665'
last_name: Kenig
- first_name: J. Blair
full_name: Perot, J. Blair
last_name: Perot
citation:
ama: Inguva V, Kenig EY, Perot JB. A front-tracking method for two-phase flow simulation
with no spurious currents. Journal of Computational Physics. 2022;456.
apa: Inguva, V., Kenig, E. Y., & Perot, J. B. (2022). A front-tracking method
for two-phase flow simulation with no spurious currents. Journal of Computational
Physics, 456, Article 1110066.
bibtex: '@article{Inguva_Kenig_Perot_2022, title={A front-tracking method for two-phase
flow simulation with no spurious currents}, volume={456}, number={1110066}, journal={Journal
of Computational Physics}, publisher={Elsevier}, author={Inguva, Venkatesh and
Kenig, Eugeny Y. and Perot, J. Blair}, year={2022} }'
chicago: Inguva, Venkatesh, Eugeny Y. Kenig, and J. Blair Perot. “A Front-Tracking
Method for Two-Phase Flow Simulation with No Spurious Currents.” Journal of
Computational Physics 456 (2022).
ieee: V. Inguva, E. Y. Kenig, and J. B. Perot, “A front-tracking method for two-phase
flow simulation with no spurious currents,” Journal of Computational Physics,
vol. 456, Art. no. 1110066, 2022.
mla: Inguva, Venkatesh, et al. “A Front-Tracking Method for Two-Phase Flow Simulation
with No Spurious Currents.” Journal of Computational Physics, vol. 456,
1110066, Elsevier, 2022.
short: V. Inguva, E.Y. Kenig, J.B. Perot, Journal of Computational Physics 456 (2022).
date_created: 2023-04-27T15:58:12Z
date_updated: 2023-04-27T16:09:55Z
department:
- _id: '145'
intvolume: ' 456'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Journal of Computational Physics
publication_status: published
publisher: Elsevier
quality_controlled: '1'
status: public
title: A front-tracking method for two-phase flow simulation with no spurious currents
type: journal_article
user_id: '90390'
volume: 456
year: '2022'
...
---
_id: '30591'
article_number: '117414'
author:
- first_name: René
full_name: Bertling, René
id: '30050'
last_name: Bertling
- first_name: M.
full_name: Hack, M.
last_name: Hack
- first_name: I.
full_name: Ausner, I.
last_name: Ausner
- first_name: B.
full_name: Horschitz, B.
last_name: Horschitz
- first_name: Sören Antonius
full_name: Bernemann, Sören Antonius
id: '70108'
last_name: Bernemann
- first_name: Eugeny
full_name: Kenig, Eugeny
id: '665'
last_name: Kenig
citation:
ama: Bertling R, Hack M, Ausner I, Horschitz B, Bernemann SA, Kenig E. Modelling
film and rivulet flows on microstructured surfaces using CFD methods. Chemical
Engineering Science. 2022;251. doi:10.1016/j.ces.2021.117414
apa: Bertling, R., Hack, M., Ausner, I., Horschitz, B., Bernemann, S. A., &
Kenig, E. (2022). Modelling film and rivulet flows on microstructured surfaces
using CFD methods. Chemical Engineering Science, 251, Article 117414.
https://doi.org/10.1016/j.ces.2021.117414
bibtex: '@article{Bertling_Hack_Ausner_Horschitz_Bernemann_Kenig_2022, title={Modelling
film and rivulet flows on microstructured surfaces using CFD methods}, volume={251},
DOI={10.1016/j.ces.2021.117414},
number={117414}, journal={Chemical Engineering Science}, publisher={Elsevier BV},
author={Bertling, René and Hack, M. and Ausner, I. and Horschitz, B. and Bernemann,
Sören Antonius and Kenig, Eugeny}, year={2022} }'
chicago: Bertling, René, M. Hack, I. Ausner, B. Horschitz, Sören Antonius Bernemann,
and Eugeny Kenig. “Modelling Film and Rivulet Flows on Microstructured Surfaces
Using CFD Methods.” Chemical Engineering Science 251 (2022). https://doi.org/10.1016/j.ces.2021.117414.
ieee: 'R. Bertling, M. Hack, I. Ausner, B. Horschitz, S. A. Bernemann, and E. Kenig,
“Modelling film and rivulet flows on microstructured surfaces using CFD methods,”
Chemical Engineering Science, vol. 251, Art. no. 117414, 2022, doi: 10.1016/j.ces.2021.117414.'
mla: Bertling, René, et al. “Modelling Film and Rivulet Flows on Microstructured
Surfaces Using CFD Methods.” Chemical Engineering Science, vol. 251, 117414,
Elsevier BV, 2022, doi:10.1016/j.ces.2021.117414.
short: R. Bertling, M. Hack, I. Ausner, B. Horschitz, S.A. Bernemann, E. Kenig,
Chemical Engineering Science 251 (2022).
date_created: 2022-03-28T07:26:33Z
date_updated: 2023-05-01T07:53:08Z
department:
- _id: '9'
- _id: '145'
doi: 10.1016/j.ces.2021.117414
intvolume: ' 251'
keyword:
- Applied Mathematics
- Industrial and Manufacturing Engineering
- General Chemical Engineering
- General Chemistry
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Chemical Engineering Science
publication_identifier:
issn:
- 0009-2509
publication_status: published
publisher: Elsevier BV
quality_controlled: '1'
status: public
title: Modelling film and rivulet flows on microstructured surfaces using CFD methods
type: journal_article
user_id: '30050'
volume: 251
year: '2022'
...
---
_id: '33739'
abstract:
- lang: eng
text: At least 5% of questions submitted to search engines ask about cause-effect
relationships in some way. To support the development of tailored approaches that
can answer such questions, we construct Webis-CausalQA-22, a benchmark corpus
of 1.1 million causal questions with answers. We distinguish different types of
causal questions using a novel typology derived from a data-driven, manual analysis
of questions from ten large question answering (QA) datasets. Using high-precision
lexical rules, we extract causal questions of each type from these datasets to
create our corpus. As an initial baseline, the state-of-the-art QA model UnifiedQA
achieves a ROUGE-L F1 score of 0.48 on our new benchmark.
author:
- first_name: Alexander
full_name: Bondarenko, Alexander
last_name: Bondarenko
- first_name: Magdalena
full_name: Wolska, Magdalena
last_name: Wolska
- first_name: Stefan
full_name: Heindorf, Stefan
id: '11871'
last_name: Heindorf
orcid: 0000-0002-4525-6865
- first_name: Lukas
full_name: Blübaum, Lukas
last_name: Blübaum
- first_name: Axel-Cyrille
full_name: Ngonga Ngomo, Axel-Cyrille
id: '65716'
last_name: Ngonga Ngomo
- first_name: Benno
full_name: Stein, Benno
last_name: Stein
- first_name: Pavel
full_name: Braslavski, Pavel
last_name: Braslavski
- first_name: Matthias
full_name: Hagen, Matthias
last_name: Hagen
- first_name: Martin
full_name: Potthast, Martin
last_name: Potthast
citation:
ama: 'Bondarenko A, Wolska M, Heindorf S, et al. CausalQA: A Benchmark for Causal
Question Answering. In: Proceedings of the 29th International Conference on
Computational Linguistics. International Committee on Computational Linguistics;
2022:3296–3308.'
apa: 'Bondarenko, A., Wolska, M., Heindorf, S., Blübaum, L., Ngonga Ngomo, A.-C.,
Stein, B., Braslavski, P., Hagen, M., & Potthast, M. (2022). CausalQA: A Benchmark
for Causal Question Answering. Proceedings of the 29th International Conference
on Computational Linguistics, 3296–3308.'
bibtex: '@inproceedings{Bondarenko_Wolska_Heindorf_Blübaum_Ngonga Ngomo_Stein_Braslavski_Hagen_Potthast_2022,
place={Gyeongju, Republic of Korea}, title={CausalQA: A Benchmark for Causal Question
Answering}, booktitle={Proceedings of the 29th International Conference on Computational
Linguistics}, publisher={International Committee on Computational Linguistics},
author={Bondarenko, Alexander and Wolska, Magdalena and Heindorf, Stefan and Blübaum,
Lukas and Ngonga Ngomo, Axel-Cyrille and Stein, Benno and Braslavski, Pavel and
Hagen, Matthias and Potthast, Martin}, year={2022}, pages={3296–3308} }'
chicago: 'Bondarenko, Alexander, Magdalena Wolska, Stefan Heindorf, Lukas Blübaum,
Axel-Cyrille Ngonga Ngomo, Benno Stein, Pavel Braslavski, Matthias Hagen, and
Martin Potthast. “CausalQA: A Benchmark for Causal Question Answering.” In Proceedings
of the 29th International Conference on Computational Linguistics, 3296–3308.
Gyeongju, Republic of Korea: International Committee on Computational Linguistics,
2022.'
ieee: 'A. Bondarenko et al., “CausalQA: A Benchmark for Causal Question Answering,”
in Proceedings of the 29th International Conference on Computational Linguistics,
2022, pp. 3296–3308.'
mla: 'Bondarenko, Alexander, et al. “CausalQA: A Benchmark for Causal Question Answering.”
Proceedings of the 29th International Conference on Computational Linguistics,
International Committee on Computational Linguistics, 2022, pp. 3296–3308.'
short: 'A. Bondarenko, M. Wolska, S. Heindorf, L. Blübaum, A.-C. Ngonga Ngomo, B.
Stein, P. Braslavski, M. Hagen, M. Potthast, in: Proceedings of the 29th International
Conference on Computational Linguistics, International Committee on Computational
Linguistics, Gyeongju, Republic of Korea, 2022, pp. 3296–3308.'
date_created: 2022-10-15T19:33:10Z
date_updated: 2023-07-02T18:14:01Z
department:
- _id: '574'
- _id: '760'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://aclanthology.org/2022.coling-1.291.pdf
oa: '1'
page: 3296–3308
place: Gyeongju, Republic of Korea
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Proceedings of the 29th International Conference on Computational Linguistics
publisher: International Committee on Computational Linguistics
status: public
title: 'CausalQA: A Benchmark for Causal Question Answering'
type: conference
user_id: '11871'
year: '2022'
...
---
_id: '33493'
abstract:
- lang: eng
text: "Electronic structure calculations have been instrumental in providing many\r\nimportant
insights into a range of physical and chemical properties of various\r\nmolecular
and solid-state systems. Their importance to various fields,\r\nincluding materials
science, chemical sciences, computational chemistry and\r\ndevice physics, is
underscored by the large fraction of available public\r\nsupercomputing resources
devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities
to increase simulation numbers, sizes,\r\nand accuracies present themselves. In
order to realize these promises, the\r\ncommunity of electronic structure software
developers will however first have\r\nto tackle a number of challenges pertaining
to the efficient use of new\r\narchitectures that will rely heavily on massive
parallelism and hardware\r\naccelerators. This roadmap provides a broad overview
of the state-of-the-art in\r\nelectronic structure calculations and of the various
new directions being\r\npursued by the community. It covers 14 electronic structure
codes, presenting\r\ntheir current status, their development priorities over the
next five years,\r\nand their plans towards tackling the challenges and leveraging
the\r\nopportunities presented by the advent of exascale computing."
author:
- first_name: Vikram
full_name: Gavini, Vikram
last_name: Gavini
- first_name: Stefano
full_name: Baroni, Stefano
last_name: Baroni
- first_name: Volker
full_name: Blum, Volker
last_name: Blum
- first_name: David R.
full_name: Bowler, David R.
last_name: Bowler
- first_name: Alexander
full_name: Buccheri, Alexander
last_name: Buccheri
- first_name: James R.
full_name: Chelikowsky, James R.
last_name: Chelikowsky
- first_name: Sambit
full_name: Das, Sambit
last_name: Das
- first_name: William
full_name: Dawson, William
last_name: Dawson
- first_name: Pietro
full_name: Delugas, Pietro
last_name: Delugas
- first_name: Mehmet
full_name: Dogan, Mehmet
last_name: Dogan
- first_name: Claudia
full_name: Draxl, Claudia
last_name: Draxl
- first_name: Giulia
full_name: Galli, Giulia
last_name: Galli
- first_name: Luigi
full_name: Genovese, Luigi
last_name: Genovese
- first_name: Paolo
full_name: Giannozzi, Paolo
last_name: Giannozzi
- first_name: Matteo
full_name: Giantomassi, Matteo
last_name: Giantomassi
- first_name: Xavier
full_name: Gonze, Xavier
last_name: Gonze
- first_name: Marco
full_name: Govoni, Marco
last_name: Govoni
- first_name: Andris
full_name: Gulans, Andris
last_name: Gulans
- first_name: François
full_name: Gygi, François
last_name: Gygi
- first_name: John M.
full_name: Herbert, John M.
last_name: Herbert
- first_name: Sebastian
full_name: Kokott, Sebastian
last_name: Kokott
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Kai-Hsin
full_name: Liou, Kai-Hsin
last_name: Liou
- first_name: Tsuyoshi
full_name: Miyazaki, Tsuyoshi
last_name: Miyazaki
- first_name: Phani
full_name: Motamarri, Phani
last_name: Motamarri
- first_name: Ayako
full_name: Nakata, Ayako
last_name: Nakata
- first_name: John E.
full_name: Pask, John E.
last_name: Pask
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Laura E.
full_name: Ratcliff, Laura E.
last_name: Ratcliff
- first_name: Ryan M.
full_name: Richard, Ryan M.
last_name: Richard
- first_name: Mariana
full_name: Rossi, Mariana
last_name: Rossi
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Phanish
full_name: Suryanarayana, Phanish
last_name: Suryanarayana
- first_name: Marc
full_name: Torrent, Marc
last_name: Torrent
- first_name: Lionel
full_name: Truflandier, Lionel
last_name: Truflandier
- first_name: Theresa L.
full_name: Windus, Theresa L.
last_name: Windus
- first_name: Qimen
full_name: Xu, Qimen
last_name: Xu
- first_name: Victor W. -Z.
full_name: Yu, Victor W. -Z.
last_name: Yu
- first_name: Danny
full_name: Perez, Danny
last_name: Perez
citation:
ama: Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in
the Exascale Era. arXiv:220912747. Published online 2022.
apa: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky,
J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese,
L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F.,
… Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era.
In arXiv:2209.12747.
bibtex: '@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et
al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747},
author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David
R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson,
William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }'
chicago: Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander
Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure
Codes in the Exascale Era.” ArXiv:2209.12747, 2022.
ieee: V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale
Era,” arXiv:2209.12747. 2022.
mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale
Era.” ArXiv:2209.12747, 2022.
short: V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky,
S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi,
M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott,
T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl,
L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P.
Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D.
Perez, ArXiv:2209.12747 (2022).
date_created: 2022-09-28T05:25:10Z
date_updated: 2023-07-28T08:03:41Z
department:
- _id: '27'
- _id: '518'
external_id:
arxiv:
- '2209.12747'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2209.12747
status: public
title: Roadmap on Electronic Structure Codes in the Exascale Era
type: preprint
user_id: '24135'
year: '2022'
...
---
_id: '46193'
author:
- first_name: Martin
full_name: Karp, Martin
last_name: Karp
- first_name: Artur
full_name: Podobas, Artur
last_name: Podobas
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Niclas
full_name: Jansson, Niclas
last_name: Jansson
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Philipp
full_name: Schlatter, Philipp
last_name: Schlatter
- first_name: Stefano
full_name: Markidis, Stefano
last_name: Markidis
citation:
ama: 'Karp M, Podobas A, Kenter T, et al. A High-Fidelity Flow Solver for Unstructured
Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.
In: International Conference on High Performance Computing in Asia-Pacific
Region. ACM; 2022. doi:10.1145/3492805.3492808'
apa: 'Karp, M., Podobas, A., Kenter, T., Jansson, N., Plessl, C., Schlatter, P.,
& Markidis, S. (2022). A High-Fidelity Flow Solver for Unstructured Meshes
on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.
International Conference on High Performance Computing in Asia-Pacific Region.
https://doi.org/10.1145/3492805.3492808'
bibtex: '@inproceedings{Karp_Podobas_Kenter_Jansson_Plessl_Schlatter_Markidis_2022,
title={A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable
Gate Arrays: Design, Evaluation, and Future Challenges}, DOI={10.1145/3492805.3492808},
booktitle={International Conference on High Performance Computing in Asia-Pacific
Region}, publisher={ACM}, author={Karp, Martin and Podobas, Artur and Kenter,
Tobias and Jansson, Niclas and Plessl, Christian and Schlatter, Philipp and Markidis,
Stefano}, year={2022} }'
chicago: 'Karp, Martin, Artur Podobas, Tobias Kenter, Niclas Jansson, Christian
Plessl, Philipp Schlatter, and Stefano Markidis. “A High-Fidelity Flow Solver
for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation,
and Future Challenges.” In International Conference on High Performance Computing
in Asia-Pacific Region. ACM, 2022. https://doi.org/10.1145/3492805.3492808.'
ieee: 'M. Karp et al., “A High-Fidelity Flow Solver for Unstructured Meshes
on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges,”
2022, doi: 10.1145/3492805.3492808.'
mla: 'Karp, Martin, et al. “A High-Fidelity Flow Solver for Unstructured Meshes
on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.”
International Conference on High Performance Computing in Asia-Pacific Region,
ACM, 2022, doi:10.1145/3492805.3492808.'
short: 'M. Karp, A. Podobas, T. Kenter, N. Jansson, C. Plessl, P. Schlatter, S.
Markidis, in: International Conference on High Performance Computing in Asia-Pacific
Region, ACM, 2022.'
date_created: 2023-07-28T11:51:55Z
date_updated: 2023-07-28T11:53:15Z
department:
- _id: '27'
- _id: '518'
doi: 10.1145/3492805.3492808
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://dl.acm.org/doi/pdf/10.1145/3492805.3492808
oa: '1'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: International Conference on High Performance Computing in Asia-Pacific
Region
publication_status: published
publisher: ACM
quality_controlled: '1'
status: public
title: 'A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable
Gate Arrays: Design, Evaluation, and Future Challenges'
type: conference
user_id: '3145'
year: '2022'
...
---
_id: '32404'
abstract:
- lang: eng
text: "The CP2K program package, which can be considered as the swiss army knife
of\r\natomistic simulations, is presented with a special emphasis on ab-initio\r\nmolecular
dynamics using the second-generation Car-Parrinello method. After\r\noutlining
current and near-term development efforts with regards to massively\r\nparallel
low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches\r\non how
we plan to take full advantage of future low-precision hardware\r\narchitectures
are introduced. Our focus here is on combining our submatrix\r\nmethod with the
approximate computing paradigm to address the immanent exascale\r\nera."
author:
- 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
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
citation:
ama: Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741.
Published online 2022.
apa: Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road
to exascale. In arXiv:2205.14741.
bibtex: '@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale},
journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade,
Robert and Schütt, Ole}, year={2022} }'
chicago: Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on
the Road to Exascale.” ArXiv:2205.14741, 2022.
ieee: T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,”
arXiv:2205.14741. 2022.
mla: Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741,
2022.
short: T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).
date_created: 2022-07-22T08:14:08Z
date_updated: 2023-08-02T14:55:35Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
external_id:
arxiv:
- '2205.14741'
language:
- iso: eng
main_file_link:
- url: https://arxiv.org/abs/2205.14741
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2205.14741
status: public
title: CP2K on the road to exascale
type: preprint
user_id: '75963'
year: '2022'
...
---
_id: '33226'
abstract:
- lang: eng
text: A parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical
ground-state energy problem on gate-based quantum computers is presented. This
approach is based on the reduced density-matrix functional theory (RDMFT) formulation
of the electronic structure problem. For that purpose, the density-matrix functional
of the full system is decomposed into an indirectly coupled sum of density-matrix
functionals for all its subsystems using the adaptive cluster approximation to
RDMFT. The approximations involved in the decomposition and the adaptive cluster
approximation itself can be systematically converged to the exact result. The
solutions for the density-matrix functionals of the effective subsystems involves
a constrained minimization over many-particle states that are approximated by
parametrized trial states on the quantum computer similarly to the variational
quantum eigensolver. The independence of the density-matrix functionals of the
effective subsystems introduces a new level of parallelization and allows for
the computational treatment of much larger molecules on a quantum computer with
a given qubit count. In addition, for the proposed algorithm techniques are presented
to reduce the qubit count, the number of quantum programs, as well as its depth.
The evaluation of a density-matrix functional as the essential part of our approach
is demonstrated for Hubbard-like systems on IBM quantum computers based on superconducting
transmon qubits.
article_type: original
author:
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Carsten
full_name: Bauer, Carsten
id: '90082'
last_name: Bauer
- first_name: Konstantin
full_name: Tamoev, Konstantin
id: '50177'
last_name: Tamoev
- first_name: Lukas
full_name: Mazur, Lukas
id: '90492'
last_name: Mazur
orcid: ' 0000-0001-6304-7082'
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry
on noisy intermediate-scale quantum computers. Phys Rev Research. 2022;4:033160.
doi:10.1103/PhysRevResearch.4.033160
apa: Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., & Kühne, T. (2022).
Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys.
Rev. Research, 4, 033160. https://doi.org/10.1103/PhysRevResearch.4.033160
bibtex: '@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum
chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={10.1103/PhysRevResearch.4.033160},
journal={Phys. Rev. Research}, publisher={American Physical Society}, author={Schade,
Robert and Bauer, Carsten and Tamoev, Konstantin and Mazur, Lukas and Plessl,
Christian and Kühne, Thomas}, year={2022}, pages={033160} }'
chicago: 'Schade, Robert, Carsten Bauer, Konstantin Tamoev, Lukas Mazur, Christian
Plessl, and Thomas Kühne. “Parallel Quantum Chemistry on Noisy Intermediate-Scale
Quantum Computers.” Phys. Rev. Research 4 (2022): 033160. https://doi.org/10.1103/PhysRevResearch.4.033160.'
ieee: 'R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel
quantum chemistry on noisy intermediate-scale quantum computers,” Phys. Rev.
Research, vol. 4, p. 033160, 2022, doi: 10.1103/PhysRevResearch.4.033160.'
mla: Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale
Quantum Computers.” Phys. Rev. Research, vol. 4, American Physical Society,
2022, p. 033160, doi:10.1103/PhysRevResearch.4.033160.
short: R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev.
Research 4 (2022) 033160.
date_created: 2022-08-29T14:07:01Z
date_updated: 2023-08-02T15:04:22Z
department:
- _id: '27'
- _id: '518'
doi: 10.1103/PhysRevResearch.4.033160
intvolume: ' 4'
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033160
oa: '1'
page: '033160'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Phys. Rev. Research
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
status: public
title: Parallel quantum chemistry on noisy intermediate-scale quantum computers
type: journal_article
user_id: '75963'
volume: 4
year: '2022'
...
---
_id: '46275'
abstract:
- lang: eng
text: "Electronic structure calculations have been instrumental in providing many\r\nimportant
insights into a range of physical and chemical properties of various\r\nmolecular
and solid-state systems. Their importance to various fields,\r\nincluding materials
science, chemical sciences, computational chemistry and\r\ndevice physics, is
underscored by the large fraction of available public\r\nsupercomputing resources
devoted to these calculations. As we enter the\r\nexascale era, exciting new opportunities
to increase simulation numbers, sizes,\r\nand accuracies present themselves. In
order to realize these promises, the\r\ncommunity of electronic structure software
developers will however first have\r\nto tackle a number of challenges pertaining
to the efficient use of new\r\narchitectures that will rely heavily on massive
parallelism and hardware\r\naccelerators. This roadmap provides a broad overview
of the state-of-the-art in\r\nelectronic structure calculations and of the various
new directions being\r\npursued by the community. It covers 14 electronic structure
codes, presenting\r\ntheir current status, their development priorities over the
next five years,\r\nand their plans towards tackling the challenges and leveraging
the\r\nopportunities presented by the advent of exascale computing."
author:
- first_name: Vikram
full_name: Gavini, Vikram
last_name: Gavini
- first_name: Stefano
full_name: Baroni, Stefano
last_name: Baroni
- first_name: Volker
full_name: Blum, Volker
last_name: Blum
- first_name: David R.
full_name: Bowler, David R.
last_name: Bowler
- first_name: Alexander
full_name: Buccheri, Alexander
last_name: Buccheri
- first_name: James R.
full_name: Chelikowsky, James R.
last_name: Chelikowsky
- first_name: Sambit
full_name: Das, Sambit
last_name: Das
- first_name: William
full_name: Dawson, William
last_name: Dawson
- first_name: Pietro
full_name: Delugas, Pietro
last_name: Delugas
- first_name: Mehmet
full_name: Dogan, Mehmet
last_name: Dogan
- first_name: Claudia
full_name: Draxl, Claudia
last_name: Draxl
- first_name: Giulia
full_name: Galli, Giulia
last_name: Galli
- first_name: Luigi
full_name: Genovese, Luigi
last_name: Genovese
- first_name: Paolo
full_name: Giannozzi, Paolo
last_name: Giannozzi
- first_name: Matteo
full_name: Giantomassi, Matteo
last_name: Giantomassi
- first_name: Xavier
full_name: Gonze, Xavier
last_name: Gonze
- first_name: Marco
full_name: Govoni, Marco
last_name: Govoni
- first_name: Andris
full_name: Gulans, Andris
last_name: Gulans
- first_name: François
full_name: Gygi, François
last_name: Gygi
- first_name: John M.
full_name: Herbert, John M.
last_name: Herbert
- first_name: Sebastian
full_name: Kokott, Sebastian
last_name: Kokott
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Kai-Hsin
full_name: Liou, Kai-Hsin
last_name: Liou
- first_name: Tsuyoshi
full_name: Miyazaki, Tsuyoshi
last_name: Miyazaki
- first_name: Phani
full_name: Motamarri, Phani
last_name: Motamarri
- first_name: Ayako
full_name: Nakata, Ayako
last_name: Nakata
- first_name: John E.
full_name: Pask, John E.
last_name: Pask
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Laura E.
full_name: Ratcliff, Laura E.
last_name: Ratcliff
- first_name: Ryan M.
full_name: Richard, Ryan M.
last_name: Richard
- first_name: Mariana
full_name: Rossi, Mariana
last_name: Rossi
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Matthias
full_name: Scheffler, Matthias
last_name: Scheffler
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Phanish
full_name: Suryanarayana, Phanish
last_name: Suryanarayana
- first_name: Marc
full_name: Torrent, Marc
last_name: Torrent
- first_name: Lionel
full_name: Truflandier, Lionel
last_name: Truflandier
- first_name: Theresa L.
full_name: Windus, Theresa L.
last_name: Windus
- first_name: Qimen
full_name: Xu, Qimen
last_name: Xu
- first_name: Victor W. -Z.
full_name: Yu, Victor W. -Z.
last_name: Yu
- first_name: Danny
full_name: Perez, Danny
last_name: Perez
citation:
ama: Gavini V, Baroni S, Blum V, et al. Roadmap on Electronic Structure Codes in
the Exascale Era. arXiv:220912747. Published online 2022.
apa: Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky,
J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese,
L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F.,
… Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era.
In arXiv:2209.12747.
bibtex: '@article{Gavini_Baroni_Blum_Bowler_Buccheri_Chelikowsky_Das_Dawson_Delugas_Dogan_et
al._2022, title={Roadmap on Electronic Structure Codes in the Exascale Era}, journal={arXiv:2209.12747},
author={Gavini, Vikram and Baroni, Stefano and Blum, Volker and Bowler, David
R. and Buccheri, Alexander and Chelikowsky, James R. and Das, Sambit and Dawson,
William and Delugas, Pietro and Dogan, Mehmet and et al.}, year={2022} }'
chicago: Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander
Buccheri, James R. Chelikowsky, Sambit Das, et al. “Roadmap on Electronic Structure
Codes in the Exascale Era.” ArXiv:2209.12747, 2022.
ieee: V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale
Era,” arXiv:2209.12747. 2022.
mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale
Era.” ArXiv:2209.12747, 2022.
short: V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky,
S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi,
M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott,
T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl,
L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P.
Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D.
Perez, ArXiv:2209.12747 (2022).
date_created: 2023-08-02T14:59:18Z
date_updated: 2023-08-02T15:00:47Z
department:
- _id: '27'
external_id:
arxiv:
- '2209.12747'
language:
- iso: eng
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2209.12747
status: public
title: Roadmap on Electronic Structure Codes in the Exascale Era
type: preprint
user_id: '75963'
year: '2022'
...
---
_id: '33684'
article_number: '102920'
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: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Alfio
full_name: Lazzaro, Alfio
last_name: Lazzaro
- first_name: Hans
full_name: Pabst, Hans
last_name: Pabst
- first_name: Stephan
full_name: Mohr, Stephan
last_name: Mohr
- first_name: Jürg
full_name: Hutter, Jürg
last_name: Hutter
- 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, et al. Towards electronic structure-based
ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel
Computing. 2022;111. doi:10.1016/j.parco.2022.102920
apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst,
H., Mohr, S., Hutter, J., Kühne, T., & Plessl, C. (2022). Towards electronic
structure-based ab-initio molecular dynamics simulations with hundreds of millions
of atoms. Parallel Computing, 111, Article 102920. https://doi.org/10.1016/j.parco.2022.102920
bibtex: '@article{Schade_Kenter_Elgabarty_Lass_Schütt_Lazzaro_Pabst_Mohr_Hutter_Kühne_et
al._2022, title={Towards electronic structure-based ab-initio molecular dynamics
simulations with hundreds of millions of atoms}, volume={111}, DOI={10.1016/j.parco.2022.102920},
number={102920}, journal={Parallel Computing}, publisher={Elsevier BV}, author={Schade,
Robert and Kenter, Tobias and Elgabarty, Hossam and Lass, Michael and Schütt,
Ole and Lazzaro, Alfio and Pabst, Hans and Mohr, Stephan and Hutter, Jürg and
Kühne, Thomas and et al.}, year={2022} }'
chicago: Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt,
Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio
Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel
Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920.
ieee: 'R. Schade et al., “Towards electronic structure-based ab-initio molecular
dynamics simulations with hundreds of millions of atoms,” Parallel Computing,
vol. 111, Art. no. 102920, 2022, doi: 10.1016/j.parco.2022.102920.'
mla: Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular
Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing,
vol. 111, 102920, Elsevier BV, 2022, doi:10.1016/j.parco.2022.102920.
short: R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst,
S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).
date_created: 2022-10-11T08:17:02Z
date_updated: 2023-08-02T15:03:55Z
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doi: 10.1016/j.parco.2022.102920
intvolume: ' 111'
keyword:
- Artificial Intelligence
- Computer Graphics and Computer-Aided Design
- Computer Networks and Communications
- Hardware and Architecture
- Theoretical Computer Science
- Software
language:
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publication: Parallel Computing
publication_identifier:
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publication_status: published
publisher: Elsevier BV
quality_controlled: '1'
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title: Towards electronic structure-based ab-initio molecular dynamics simulations
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...
---
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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. In-depth FPGA Accelerator Performance Evaluation
with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and
Xilinx FPGAs using OpenCL. Journal of Parallel and Distributed Computing.
Published online 2022. doi:10.1016/j.jpdc.2021.10.007
apa: Meyer, M., Kenter, T., & Plessl, C. (2022). In-depth FPGA Accelerator Performance
Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite
for Intel and Xilinx FPGAs using OpenCL. Journal of Parallel and Distributed
Computing. https://doi.org/10.1016/j.jpdc.2021.10.007
bibtex: '@article{Meyer_Kenter_Plessl_2022, title={In-depth FPGA Accelerator Performance
Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite
for Intel and Xilinx FPGAs using OpenCL}, DOI={10.1016/j.jpdc.2021.10.007},
journal={Journal of Parallel and Distributed Computing}, author={Meyer, Marius
and Kenter, Tobias and Plessl, Christian}, year={2022} }'
chicago: Meyer, Marius, Tobias Kenter, and Christian Plessl. “In-Depth FPGA Accelerator
Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark
Suite for Intel and Xilinx FPGAs Using OpenCL.” Journal of Parallel and Distributed
Computing, 2022. https://doi.org/10.1016/j.jpdc.2021.10.007.
ieee: 'M. Meyer, T. Kenter, and C. Plessl, “In-depth FPGA Accelerator Performance
Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite
for Intel and Xilinx FPGAs using OpenCL,” Journal of Parallel and Distributed
Computing, 2022, doi: 10.1016/j.jpdc.2021.10.007.'
mla: Meyer, Marius, et al. “In-Depth FPGA Accelerator Performance Evaluation with
Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx
FPGAs Using OpenCL.” Journal of Parallel and Distributed Computing, 2022,
doi:10.1016/j.jpdc.2021.10.007.
short: M. Meyer, T. Kenter, C. Plessl, Journal of Parallel and Distributed Computing
(2022).
date_created: 2021-11-10T14:36:27Z
date_updated: 2023-09-26T10:26:56Z
department:
- _id: '27'
- _id: '518'
doi: 10.1016/j.jpdc.2021.10.007
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of Parallel and Distributed Computing
publication_identifier:
issn:
- 0743-7315
publication_status: published
quality_controlled: '1'
status: public
title: In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks
from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL
type: journal_article
user_id: '15278'
year: '2022'
...
---
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author:
- first_name: Yevgen
full_name: Grynko, Yevgen
id: '26059'
last_name: Grynko
- first_name: Yuriy
full_name: Shkuratov, Yuriy
last_name: Shkuratov
- first_name: Samer
full_name: Alhaddad, Samer
id: '42456'
last_name: Alhaddad
- first_name: Jens
full_name: Förstner, Jens
id: '158'
last_name: Förstner
orcid: 0000-0001-7059-9862
citation:
ama: 'Grynko Y, Shkuratov Y, Alhaddad S, Förstner J. Light backscattering from numerical
analog of planetary regoliths. In: Copernicus GmbH; 2022. doi:10.5194/epsc2022-151'
apa: Grynko, Y., Shkuratov, Y., Alhaddad, S., & Förstner, J. (2022). Light
backscattering from numerical analog of planetary regoliths. 16th Europlanet
Science Congress 2022, Granada, Spain. https://doi.org/10.5194/epsc2022-151
bibtex: '@inproceedings{Grynko_Shkuratov_Alhaddad_Förstner_2022, title={Light backscattering
from numerical analog of planetary regoliths}, DOI={10.5194/epsc2022-151},
publisher={Copernicus GmbH}, author={Grynko, Yevgen and Shkuratov, Yuriy and Alhaddad,
Samer and Förstner, Jens}, year={2022} }'
chicago: Grynko, Yevgen, Yuriy Shkuratov, Samer Alhaddad, and Jens Förstner. “Light
Backscattering from Numerical Analog of Planetary Regoliths.” Copernicus GmbH,
2022. https://doi.org/10.5194/epsc2022-151.
ieee: 'Y. Grynko, Y. Shkuratov, S. Alhaddad, and J. Förstner, “Light backscattering
from numerical analog of planetary regoliths,” presented at the 16th Europlanet
Science Congress 2022, Granada, Spain, 2022, doi: 10.5194/epsc2022-151.'
mla: Grynko, Yevgen, et al. Light Backscattering from Numerical Analog of Planetary
Regoliths. Copernicus GmbH, 2022, doi:10.5194/epsc2022-151.
short: 'Y. Grynko, Y. Shkuratov, S. Alhaddad, J. Förstner, in: Copernicus GmbH,
2022.'
conference:
end_date: 2022-09-23
location: Granada, Spain
name: 16th Europlanet Science Congress 2022
start_date: 2022-09-18
date_created: 2022-11-23T12:03:29Z
date_updated: 2026-01-17T16:42:35Z
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department:
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doi: 10.5194/epsc2022-151
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creator: fossie
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keyword:
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project:
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publication_status: published
publisher: Copernicus GmbH
status: public
title: Light backscattering from numerical analog of planetary regoliths
type: conference_abstract
user_id: '158'
year: '2022'
...