---
_id: '46165'
alternative_title:
- Woundrous Matter. New Materialist Perspectives on Relationalism, Agency, and Language
author:
- first_name: Anastassija
  full_name: Kostan, Anastassija
  last_name: Kostan
- first_name: Katharina
  full_name: Hoppe, Katharina
  last_name: Hoppe
citation:
  ama: 'Kostan A, Hoppe K. Wundersame Materie. Neomaterialistische Perspektiven auf
    Relationalität, Wirkmacht und Sprache. In: Heinzelmann M, ed. <i>Die Kraft Des
    Staunens: Der Neue Materialismus in Der Gegenwartskunst</i>. DCV; 2022:30-38.'
  apa: 'Kostan, A., &#38; Hoppe, K. (2022). Wundersame Materie. Neomaterialistische
    Perspektiven auf Relationalität, Wirkmacht und Sprache. In M. Heinzelmann (Ed.),
    <i>Die Kraft des Staunens: der neue Materialismus in der Gegenwartskunst</i> (pp.
    30–38). DCV.'
  bibtex: '@inbook{Kostan_Hoppe_2022, title={Wundersame Materie. Neomaterialistische
    Perspektiven auf Relationalität, Wirkmacht und Sprache}, booktitle={Die Kraft
    des Staunens: der neue Materialismus in der Gegenwartskunst}, publisher={DCV},
    author={Kostan, Anastassija and Hoppe, Katharina}, editor={Heinzelmann, Markus},
    year={2022}, pages={30–38} }'
  chicago: 'Kostan, Anastassija, and Katharina Hoppe. “Wundersame Materie. Neomaterialistische
    Perspektiven Auf Relationalität, Wirkmacht Und Sprache.” In <i>Die Kraft Des Staunens:
    Der Neue Materialismus in Der Gegenwartskunst</i>, edited by Markus Heinzelmann,
    30–38. DCV, 2022.'
  ieee: 'A. Kostan and K. Hoppe, “Wundersame Materie. Neomaterialistische Perspektiven
    auf Relationalität, Wirkmacht und Sprache,” in <i>Die Kraft des Staunens: der
    neue Materialismus in der Gegenwartskunst</i>, M. Heinzelmann, Ed. DCV, 2022,
    pp. 30–38.'
  mla: 'Kostan, Anastassija, and Katharina Hoppe. “Wundersame Materie. Neomaterialistische
    Perspektiven Auf Relationalität, Wirkmacht Und Sprache.” <i>Die Kraft Des Staunens:
    Der Neue Materialismus in Der Gegenwartskunst</i>, edited by Markus Heinzelmann,
    DCV, 2022, pp. 30–38.'
  short: 'A. Kostan, K. Hoppe, in: M. Heinzelmann (Ed.), Die Kraft Des Staunens: Der
    Neue Materialismus in Der Gegenwartskunst, DCV, 2022, pp. 30–38.'
date_created: 2023-07-27T09:50:03Z
date_updated: 2023-07-27T09:57:02Z
editor:
- first_name: Markus
  full_name: Heinzelmann, Markus
  last_name: Heinzelmann
extern: '1'
language:
- iso: eng
page: 30-38
publication: 'Die Kraft des Staunens: der neue Materialismus in der Gegenwartskunst'
publisher: DCV
status: public
title: Wundersame Materie. Neomaterialistische Perspektiven auf Relationalität, Wirkmacht
  und Sprache
type: book_chapter
user_id: '99059'
year: '2022'
...
---
_id: '46170'
author:
- first_name: Anastassija
  full_name: Kostan, Anastassija
  last_name: Kostan
citation:
  ama: 'Kostan A. Die Sprache der Materie: Feministische Neomaterialismen zwischen
    diskursiver Intelligibilität und posthumanistischer Performativität. In: Kienlin
    TL, Bußmann R, eds. <i>Sociality-Materiality-Practice. Sozialität-Materialität-Praxis</i>.
    Verlag Dr. Rudolf Habelt GmbH; 2022:387-405.'
  apa: 'Kostan, A. (2022). Die Sprache der Materie: Feministische Neomaterialismen
    zwischen diskursiver Intelligibilität und posthumanistischer Performativität.
    In T. L. Kienlin &#38; R. Bußmann (Eds.), <i>Sociality-Materiality-Practice. Sozialität-Materialität-Praxis</i>
    (pp. 387–405). Verlag Dr. Rudolf Habelt GmbH.'
  bibtex: '@inbook{Kostan_2022, title={Die Sprache der Materie: Feministische Neomaterialismen
    zwischen diskursiver Intelligibilität und posthumanistischer Performativität},
    booktitle={Sociality-Materiality-Practice. Sozialität-Materialität-Praxis}, publisher={Verlag
    Dr. Rudolf Habelt GmbH}, author={Kostan, Anastassija}, editor={Kienlin, Tobias
    L and Bußmann, Richard}, year={2022}, pages={387–405} }'
  chicago: 'Kostan, Anastassija. “Die Sprache Der Materie: Feministische Neomaterialismen
    Zwischen Diskursiver Intelligibilität Und Posthumanistischer Performativität.”
    In <i>Sociality-Materiality-Practice. Sozialität-Materialität-Praxis</i>, edited
    by Tobias L Kienlin and Richard Bußmann, 387–405. Verlag Dr. Rudolf Habelt GmbH,
    2022.'
  ieee: 'A. Kostan, “Die Sprache der Materie: Feministische Neomaterialismen zwischen
    diskursiver Intelligibilität und posthumanistischer Performativität,” in <i>Sociality-Materiality-Practice.
    Sozialität-Materialität-Praxis</i>, T. L. Kienlin and R. Bußmann, Eds. Verlag
    Dr. Rudolf Habelt GmbH, 2022, pp. 387–405.'
  mla: 'Kostan, Anastassija. “Die Sprache Der Materie: Feministische Neomaterialismen
    Zwischen Diskursiver Intelligibilität Und Posthumanistischer Performativität.”
    <i>Sociality-Materiality-Practice. Sozialität-Materialität-Praxis</i>, edited
    by Tobias L Kienlin and Richard Bußmann, Verlag Dr. Rudolf Habelt GmbH, 2022,
    pp. 387–405.'
  short: 'A. Kostan, in: T.L. Kienlin, R. Bußmann (Eds.), Sociality-Materiality-Practice.
    Sozialität-Materialität-Praxis, Verlag Dr. Rudolf Habelt GmbH, 2022, pp. 387–405.'
date_created: 2023-07-27T10:17:05Z
date_updated: 2023-07-27T10:20:10Z
editor:
- first_name: Tobias L
  full_name: Kienlin, Tobias L
  last_name: Kienlin
- first_name: Richard
  full_name: Bußmann, Richard
  last_name: Bußmann
extern: '1'
language:
- iso: eng
page: 387-405
publication: Sociality-Materiality-Practice. Sozialität-Materialität-Praxis
publisher: Verlag Dr. Rudolf Habelt GmbH
status: public
title: 'Die Sprache der Materie: Feministische Neomaterialismen zwischen diskursiver
  Intelligibilität und posthumanistischer Performativität'
type: book_chapter
user_id: '99059'
year: '2022'
...
---
_id: '46166'
author:
- first_name: Anastassija
  full_name: Kostan, Anastassija
  id: '99059'
  last_name: Kostan
- first_name: Katharina
  full_name: Hoppe, Katharina
  last_name: Hoppe
citation:
  ama: 'Kostan A, Hoppe K. Woundrous Matter. New Materialist Perspectives on Relationalism,
    Agency, and Language. In: Markus Heinzelmann, ed. <i>The Power of Wonder. New
    Materialisms in Contemporary Art</i>. DCV; 2022:83-88.'
  apa: Kostan, A., &#38; Hoppe, K. (2022). Woundrous Matter. New Materialist Perspectives
    on Relationalism, Agency, and Language. In Markus Heinzelmann (Ed.), <i>The Power
    of Wonder. New Materialisms in Contemporary Art</i> (pp. 83–88). DCV.
  bibtex: '@inbook{Kostan_Hoppe_2022, title={Woundrous Matter. New Materialist Perspectives
    on Relationalism, Agency, and Language}, booktitle={The Power of Wonder. New Materialisms
    in Contemporary Art}, publisher={DCV}, author={Kostan, Anastassija and Hoppe,
    Katharina}, editor={Markus Heinzelmann}, year={2022}, pages={83–88} }'
  chicago: Kostan, Anastassija, and Katharina Hoppe. “Woundrous Matter. New Materialist
    Perspectives on Relationalism, Agency, and Language.” In <i>The Power of Wonder.
    New Materialisms in Contemporary Art</i>, edited by Markus Heinzelmann, 83–88.
    DCV, 2022.
  ieee: A. Kostan and K. Hoppe, “Woundrous Matter. New Materialist Perspectives on
    Relationalism, Agency, and Language,” in <i>The Power of Wonder. New Materialisms
    in Contemporary Art</i>, Markus Heinzelmann, Ed. DCV, 2022, pp. 83–88.
  mla: Kostan, Anastassija, and Katharina Hoppe. “Woundrous Matter. New Materialist
    Perspectives on Relationalism, Agency, and Language.” <i>The Power of Wonder.
    New Materialisms in Contemporary Art</i>, edited by Markus Heinzelmann, DCV, 2022,
    pp. 83–88.
  short: 'A. Kostan, K. Hoppe, in: Markus Heinzelmann (Ed.), The Power of Wonder.
    New Materialisms in Contemporary Art, DCV, 2022, pp. 83–88.'
corporate_editor:
- Markus Heinzelmann
date_created: 2023-07-27T10:01:58Z
date_updated: 2023-07-27T10:02:51Z
extern: '1'
language:
- iso: eng
page: 83-88
publication: The Power of Wonder. New Materialisms in Contemporary Art
publisher: DCV
status: public
title: Woundrous Matter. New Materialist Perspectives on Relationalism, Agency, and
  Language
type: book_chapter
user_id: '99059'
year: '2022'
...
---
_id: '46167'
author:
- first_name: Anastassija
  full_name: Kostan, Anastassija
  id: '99059'
  last_name: Kostan
citation:
  ama: Kostan A. <i>Feministische Neomaterialismen. Die Relationale Immanenz Posthumanen
    Handelns</i>. Philosophie InDebate, Blogartikel, Forschungsinstitut für Philosophie
    Hannover; 2022.
  apa: Kostan, A. (2022). <i>Feministische Neomaterialismen. Die relationale Immanenz
    posthumanen Handelns</i>. Philosophie InDebate, Blogartikel, Forschungsinstitut
    für Philosophie Hannover.
  bibtex: '@book{Kostan_2022, title={Feministische Neomaterialismen. Die relationale
    Immanenz posthumanen Handelns}, publisher={Philosophie InDebate, Blogartikel,
    Forschungsinstitut für Philosophie Hannover}, author={Kostan, Anastassija}, year={2022}
    }'
  chicago: Kostan, Anastassija. <i>Feministische Neomaterialismen. Die Relationale
    Immanenz Posthumanen Handelns</i>. Philosophie InDebate, Blogartikel, Forschungsinstitut
    für Philosophie Hannover, 2022.
  ieee: A. Kostan, <i>Feministische Neomaterialismen. Die relationale Immanenz posthumanen
    Handelns</i>. Philosophie InDebate, Blogartikel, Forschungsinstitut für Philosophie
    Hannover, 2022.
  mla: Kostan, Anastassija. <i>Feministische Neomaterialismen. Die Relationale Immanenz
    Posthumanen Handelns</i>. Philosophie InDebate, Blogartikel, Forschungsinstitut
    für Philosophie Hannover, 2022.
  short: A. Kostan, Feministische Neomaterialismen. Die Relationale Immanenz Posthumanen
    Handelns, Philosophie InDebate, Blogartikel, Forschungsinstitut für Philosophie
    Hannover, 2022.
date_created: 2023-07-27T10:05:07Z
date_updated: 2023-07-27T10:09:26Z
extern: '1'
language:
- iso: eng
publisher: Philosophie InDebate, Blogartikel, Forschungsinstitut für Philosophie Hannover
status: public
title: Feministische Neomaterialismen. Die relationale Immanenz posthumanen Handelns
type: misc
user_id: '99059'
year: '2022'
...
---
_id: '39412'
abstract:
- lang: eng
  text: <jats:p> The Eringen’s nonlocal elastica equation does not possess a Lagrangian
    formulation. In this article, we find a variational integrating factor which enables
    us to provide a Lagrangian and Hamiltonian structure associated to this equation.
    Explicit expressions of the solutions in terms of elliptic integrals of the first
    kind are then deduced. We then derive discrete version of the Eringen’s nonlocal
    elastica preserving the Lagrangian and Hamiltonian structure and compare it with
    Challamel’s and co-worker definition of a discrete Eringen’s nonlocal elastica.
    </jats:p>
article_number: '108128652211080'
article_type: original
author:
- first_name: Jacky
  full_name: Cresson, Jacky
  last_name: Cresson
- first_name: Khaled
  full_name: Hariz-Belgacem, Khaled
  last_name: Hariz-Belgacem
citation:
  ama: Cresson J, Hariz-Belgacem K. About the structure of the discrete and continuous
    Eringen’s nonlocal elastica. <i>Mathematics and Mechanics of Solids</i>. Published
    online 2022. doi:<a href="https://doi.org/10.1177/10812865221108094">10.1177/10812865221108094</a>
  apa: Cresson, J., &#38; Hariz-Belgacem, K. (2022). About the structure of the discrete
    and continuous Eringen’s nonlocal elastica. <i>Mathematics and Mechanics of Solids</i>,
    Article 108128652211080. <a href="https://doi.org/10.1177/10812865221108094">https://doi.org/10.1177/10812865221108094</a>
  bibtex: '@article{Cresson_Hariz-Belgacem_2022, title={About the structure of the
    discrete and continuous Eringen’s nonlocal elastica}, DOI={<a href="https://doi.org/10.1177/10812865221108094">10.1177/10812865221108094</a>},
    number={108128652211080}, journal={Mathematics and Mechanics of Solids}, publisher={SAGE
    Publications}, author={Cresson, Jacky and Hariz-Belgacem, Khaled}, year={2022}
    }'
  chicago: Cresson, Jacky, and Khaled Hariz-Belgacem. “About the Structure of the
    Discrete and Continuous Eringen’s Nonlocal Elastica.” <i>Mathematics and Mechanics
    of Solids</i>, 2022. <a href="https://doi.org/10.1177/10812865221108094">https://doi.org/10.1177/10812865221108094</a>.
  ieee: 'J. Cresson and K. Hariz-Belgacem, “About the structure of the discrete and
    continuous Eringen’s nonlocal elastica,” <i>Mathematics and Mechanics of Solids</i>,
    Art. no. 108128652211080, 2022, doi: <a href="https://doi.org/10.1177/10812865221108094">10.1177/10812865221108094</a>.'
  mla: Cresson, Jacky, and Khaled Hariz-Belgacem. “About the Structure of the Discrete
    and Continuous Eringen’s Nonlocal Elastica.” <i>Mathematics and Mechanics of Solids</i>,
    108128652211080, SAGE Publications, 2022, doi:<a href="https://doi.org/10.1177/10812865221108094">10.1177/10812865221108094</a>.
  short: J. Cresson, K. Hariz-Belgacem, Mathematics and Mechanics of Solids (2022).
date_created: 2023-01-24T10:28:32Z
date_updated: 2023-07-27T16:07:04Z
doi: 10.1177/10812865221108094
keyword:
- Mechanics of Materials
- General Materials Science
- General Mathematics
language:
- iso: eng
publication: Mathematics and Mechanics of Solids
publication_identifier:
  issn:
  - 1081-2865
  - 1741-3028
publication_status: published
publisher: SAGE Publications
status: public
title: About the structure of the discrete and continuous Eringen’s nonlocal elastica
type: journal_article
user_id: '98857'
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. <i>arXiv:220912747</i>. 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 <i>arXiv:2209.12747</i>.
  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.” <i>ArXiv:2209.12747</i>, 2022.
  ieee: V. Gavini <i>et al.</i>, “Roadmap on Electronic Structure Codes in the Exascale
    Era,” <i>arXiv:2209.12747</i>. 2022.
  mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale
    Era.” <i>ArXiv:2209.12747</i>, 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: <i>International Conference on High Performance Computing in Asia-Pacific
    Region</i>. ACM; 2022. doi:<a href="https://doi.org/10.1145/3492805.3492808">10.1145/3492805.3492808</a>'
  apa: 'Karp, M., Podobas, A., Kenter, T., Jansson, N., Plessl, C., Schlatter, P.,
    &#38; Markidis, S. (2022). A High-Fidelity Flow Solver for Unstructured Meshes
    on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.
    <i>International Conference on High Performance Computing in Asia-Pacific Region</i>.
    <a href="https://doi.org/10.1145/3492805.3492808">https://doi.org/10.1145/3492805.3492808</a>'
  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={<a href="https://doi.org/10.1145/3492805.3492808">10.1145/3492805.3492808</a>},
    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 <i>International Conference on High Performance Computing
    in Asia-Pacific Region</i>. ACM, 2022. <a href="https://doi.org/10.1145/3492805.3492808">https://doi.org/10.1145/3492805.3492808</a>.'
  ieee: 'M. Karp <i>et al.</i>, “A High-Fidelity Flow Solver for Unstructured Meshes
    on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges,”
    2022, doi: <a href="https://doi.org/10.1145/3492805.3492808">10.1145/3492805.3492808</a>.'
  mla: 'Karp, Martin, et al. “A High-Fidelity Flow Solver for Unstructured Meshes
    on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.”
    <i>International Conference on High Performance Computing in Asia-Pacific Region</i>,
    ACM, 2022, doi:<a href="https://doi.org/10.1145/3492805.3492808">10.1145/3492805.3492808</a>.'
  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: '46200'
author:
- first_name: Elena
  full_name: Ficara, Elena
  last_name: Ficara
citation:
  ama: 'Ficara E. Hermeneutik zwischen Logik und Ethik. In: <i>Ethik in Der Hermeneutik
    – Hermeneutik in Der Ethik</i>. Brill | Schöningh; 2022. doi:<a href="https://doi.org/10.30965/9783657793785_004">10.30965/9783657793785_004</a>'
  apa: Ficara, E. (2022). Hermeneutik zwischen Logik und Ethik. In <i>Ethik in der
    Hermeneutik – Hermeneutik in der Ethik</i>. Brill | Schöningh. <a href="https://doi.org/10.30965/9783657793785_004">https://doi.org/10.30965/9783657793785_004</a>
  bibtex: '@inbook{Ficara_2022, title={Hermeneutik zwischen Logik und Ethik}, DOI={<a
    href="https://doi.org/10.30965/9783657793785_004">10.30965/9783657793785_004</a>},
    booktitle={Ethik in der Hermeneutik – Hermeneutik in der Ethik}, publisher={Brill
    | Schöningh}, author={Ficara, Elena}, year={2022} }'
  chicago: Ficara, Elena. “Hermeneutik Zwischen Logik Und Ethik.” In <i>Ethik in Der
    Hermeneutik – Hermeneutik in Der Ethik</i>. Brill | Schöningh, 2022. <a href="https://doi.org/10.30965/9783657793785_004">https://doi.org/10.30965/9783657793785_004</a>.
  ieee: E. Ficara, “Hermeneutik zwischen Logik und Ethik,” in <i>Ethik in der Hermeneutik
    – Hermeneutik in der Ethik</i>, Brill | Schöningh, 2022.
  mla: Ficara, Elena. “Hermeneutik Zwischen Logik Und Ethik.” <i>Ethik in Der Hermeneutik
    – Hermeneutik in Der Ethik</i>, Brill | Schöningh, 2022, doi:<a href="https://doi.org/10.30965/9783657793785_004">10.30965/9783657793785_004</a>.
  short: 'E. Ficara, in: Ethik in Der Hermeneutik – Hermeneutik in Der Ethik, Brill
    | Schöningh, 2022.'
date_created: 2023-07-28T14:29:09Z
date_updated: 2023-07-28T14:42:01Z
doi: 10.30965/9783657793785_004
publication: Ethik in der Hermeneutik – Hermeneutik in der Ethik
publication_identifier:
  isbn:
  - '9783657793785'
  - '9783506793782'
publication_status: published
publisher: Brill | Schöningh
status: public
title: Hermeneutik zwischen Logik und Ethik
type: book_chapter
user_id: '35768'
year: '2022'
...
---
_id: '39400'
abstract:
- lang: eng
  text: <jats:p> The Eringen’s nonlocal elastica equation does not possess a Lagrangian
    formulation. In this article, we find a variational integrating factor which enables
    us to provide a Lagrangian and Hamiltonian structure associated to this equation.
    Explicit expressions of the solutions in terms of elliptic integrals of the first
    kind are then deduced. We then derive discrete version of the Eringen’s nonlocal
    elastica preserving the Lagrangian and Hamiltonian structure and compare it with
    Challamel’s and co-worker definition of a discrete Eringen’s nonlocal elastica.
    </jats:p>
article_number: '108128652211080'
author:
- first_name: Jacky
  full_name: Cresson, Jacky
  last_name: Cresson
- first_name: Khaled
  full_name: Hariz Belgacem, Khaled
  id: '98857'
  last_name: Hariz Belgacem
citation:
  ama: Cresson J, Hariz Belgacem K. About the structure of the discrete and continuous
    Eringen’s nonlocal elastica. <i>Mathematics and Mechanics of Solids</i>. Published
    online 2022. doi:<a href="https://doi.org/10.1177/10812865221108094">10.1177/10812865221108094</a>
  apa: Cresson, J., &#38; Hariz Belgacem, K. (2022). About the structure of the discrete
    and continuous Eringen’s nonlocal elastica. <i>Mathematics and Mechanics of Solids</i>,
    Article 108128652211080. <a href="https://doi.org/10.1177/10812865221108094">https://doi.org/10.1177/10812865221108094</a>
  bibtex: '@article{Cresson_Hariz Belgacem_2022, title={About the structure of the
    discrete and continuous Eringen’s nonlocal elastica}, DOI={<a href="https://doi.org/10.1177/10812865221108094">10.1177/10812865221108094</a>},
    number={108128652211080}, journal={Mathematics and Mechanics of Solids}, publisher={SAGE
    Publications}, author={Cresson, Jacky and Hariz Belgacem, Khaled}, year={2022}
    }'
  chicago: Cresson, Jacky, and Khaled Hariz Belgacem. “About the Structure of the
    Discrete and Continuous Eringen’s Nonlocal Elastica.” <i>Mathematics and Mechanics
    of Solids</i>, 2022. <a href="https://doi.org/10.1177/10812865221108094">https://doi.org/10.1177/10812865221108094</a>.
  ieee: 'J. Cresson and K. Hariz Belgacem, “About the structure of the discrete and
    continuous Eringen’s nonlocal elastica,” <i>Mathematics and Mechanics of Solids</i>,
    Art. no. 108128652211080, 2022, doi: <a href="https://doi.org/10.1177/10812865221108094">10.1177/10812865221108094</a>.'
  mla: Cresson, Jacky, and Khaled Hariz Belgacem. “About the Structure of the Discrete
    and Continuous Eringen’s Nonlocal Elastica.” <i>Mathematics and Mechanics of Solids</i>,
    108128652211080, SAGE Publications, 2022, doi:<a href="https://doi.org/10.1177/10812865221108094">10.1177/10812865221108094</a>.
  short: J. Cresson, K. Hariz Belgacem, Mathematics and Mechanics of Solids (2022).
date_created: 2023-01-24T10:18:34Z
date_updated: 2023-08-01T11:52:17Z
doi: 10.1177/10812865221108094
keyword:
- Mechanics of Materials
- General Materials Science
- General Mathematics
language:
- iso: eng
publication: Mathematics and Mechanics of Solids
publication_identifier:
  issn:
  - 1081-2865
  - 1741-3028
publication_status: published
publisher: SAGE Publications
status: public
title: About the structure of the discrete and continuous Eringen’s nonlocal elastica
type: journal_article
user_id: '98857'
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. <i>arXiv:220514741</i>.
    Published online 2022.
  apa: Kühne, T., Plessl, C., Schade, R., &#38; Schütt, O. (2022). CP2K on the road
    to exascale. In <i>arXiv:2205.14741</i>.
  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.” <i>ArXiv:2205.14741</i>, 2022.
  ieee: T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,”
    <i>arXiv:2205.14741</i>. 2022.
  mla: Kühne, Thomas, et al. “CP2K on the Road to Exascale.” <i>ArXiv:2205.14741</i>,
    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. <i>Phys Rev Research</i>. 2022;4:033160.
    doi:<a href="https://doi.org/10.1103/PhysRevResearch.4.033160">10.1103/PhysRevResearch.4.033160</a>
  apa: Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., &#38; Kühne, T. (2022).
    Parallel quantum chemistry on noisy intermediate-scale quantum computers. <i>Phys.
    Rev. Research</i>, <i>4</i>, 033160. <a href="https://doi.org/10.1103/PhysRevResearch.4.033160">https://doi.org/10.1103/PhysRevResearch.4.033160</a>
  bibtex: '@article{Schade_Bauer_Tamoev_Mazur_Plessl_Kühne_2022, title={Parallel quantum
    chemistry on noisy intermediate-scale quantum computers}, volume={4}, DOI={<a
    href="https://doi.org/10.1103/PhysRevResearch.4.033160">10.1103/PhysRevResearch.4.033160</a>},
    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.” <i>Phys. Rev. Research</i> 4 (2022): 033160. <a href="https://doi.org/10.1103/PhysRevResearch.4.033160">https://doi.org/10.1103/PhysRevResearch.4.033160</a>.'
  ieee: 'R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel
    quantum chemistry on noisy intermediate-scale quantum computers,” <i>Phys. Rev.
    Research</i>, vol. 4, p. 033160, 2022, doi: <a href="https://doi.org/10.1103/PhysRevResearch.4.033160">10.1103/PhysRevResearch.4.033160</a>.'
  mla: Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale
    Quantum Computers.” <i>Phys. Rev. Research</i>, vol. 4, American Physical Society,
    2022, p. 033160, doi:<a href="https://doi.org/10.1103/PhysRevResearch.4.033160">10.1103/PhysRevResearch.4.033160</a>.
  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
license: https://creativecommons.org/licenses/by/4.0/
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. <i>arXiv:220912747</i>. 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 <i>arXiv:2209.12747</i>.
  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.” <i>ArXiv:2209.12747</i>, 2022.
  ieee: V. Gavini <i>et al.</i>, “Roadmap on Electronic Structure Codes in the Exascale
    Era,” <i>arXiv:2209.12747</i>. 2022.
  mla: Gavini, Vikram, et al. “Roadmap on Electronic Structure Codes in the Exascale
    Era.” <i>ArXiv:2209.12747</i>, 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. <i>Parallel
    Computing</i>. 2022;111. doi:<a href="https://doi.org/10.1016/j.parco.2022.102920">10.1016/j.parco.2022.102920</a>
  apa: Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst,
    H., Mohr, S., Hutter, J., Kühne, T., &#38; Plessl, C. (2022). Towards electronic
    structure-based ab-initio molecular dynamics simulations with hundreds of millions
    of atoms. <i>Parallel Computing</i>, <i>111</i>, Article 102920. <a href="https://doi.org/10.1016/j.parco.2022.102920">https://doi.org/10.1016/j.parco.2022.102920</a>
  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={<a href="https://doi.org/10.1016/j.parco.2022.102920">10.1016/j.parco.2022.102920</a>},
    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.” <i>Parallel
    Computing</i> 111 (2022). <a href="https://doi.org/10.1016/j.parco.2022.102920">https://doi.org/10.1016/j.parco.2022.102920</a>.
  ieee: 'R. Schade <i>et al.</i>, “Towards electronic structure-based ab-initio molecular
    dynamics simulations with hundreds of millions of atoms,” <i>Parallel Computing</i>,
    vol. 111, Art. no. 102920, 2022, doi: <a href="https://doi.org/10.1016/j.parco.2022.102920">10.1016/j.parco.2022.102920</a>.'
  mla: Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular
    Dynamics Simulations with Hundreds of Millions of Atoms.” <i>Parallel Computing</i>,
    vol. 111, 102920, Elsevier BV, 2022, doi:<a href="https://doi.org/10.1016/j.parco.2022.102920">10.1016/j.parco.2022.102920</a>.
  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
department:
- _id: '613'
- _id: '27'
- _id: '518'
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:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://www.sciencedirect.com/science/article/pii/S0167819122000242
oa: '1'
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Parallel Computing
publication_identifier:
  issn:
  - 0167-8191
publication_status: published
publisher: Elsevier BV
quality_controlled: '1'
status: public
title: Towards electronic structure-based ab-initio molecular dynamics simulations
  with hundreds of millions of atoms
type: journal_article
user_id: '75963'
volume: 111
year: '2022'
...
---
_id: '46282'
author:
- first_name: Ngoc Chi
  full_name: Banh, Ngoc Chi
  id: '38219'
  last_name: Banh
  orcid: 0000-0002-5946-4542
- first_name: Ingrid
  full_name: Scharlau, Ingrid
  id: '451'
  last_name: Scharlau
  orcid: 0000-0003-2364-9489
citation:
  ama: 'Banh NC, Scharlau I. Effects of verbal negation on TVA’s capacity and weight
    parameters. In: Malejka S, Barth M, Haider H, Stahl C, eds. <i>TeaP 2022 - Abstracts
    of the 64th Conference of Experimental Psychologists </i>. Pabst Science Publishers;
    2022. doi:<a href="https://doi.org/10.23668/psycharchives.5677">10.23668/psycharchives.5677</a>'
  apa: Banh, N. C., &#38; Scharlau, I. (2022). Effects of verbal negation on TVA’s
    capacity and weight parameters. In S. Malejka, M. Barth, H. Haider, &#38; C. Stahl
    (Eds.), <i>TeaP 2022 - Abstracts of the 64th Conference of Experimental Psychologists
    </i>. Pabst Science Publishers. <a href="https://doi.org/10.23668/psycharchives.5677">https://doi.org/10.23668/psycharchives.5677</a>
  bibtex: '@inproceedings{Banh_Scharlau_2022, title={Effects of verbal negation on
    TVA’s capacity and weight parameters}, DOI={<a href="https://doi.org/10.23668/psycharchives.5677">10.23668/psycharchives.5677</a>},
    booktitle={TeaP 2022 - Abstracts of the 64th Conference of Experimental Psychologists
    }, publisher={Pabst Science Publishers}, author={Banh, Ngoc Chi and Scharlau,
    Ingrid}, editor={Malejka, Simone and Barth, Marius and Haider, Hilde and Stahl,
    Christoph}, year={2022} }'
  chicago: Banh, Ngoc Chi, and Ingrid Scharlau. “Effects of Verbal Negation on TVA’s
    Capacity and Weight Parameters.” In <i>TeaP 2022 - Abstracts of the 64th Conference
    of Experimental Psychologists </i>, edited by Simone Malejka, Marius Barth, Hilde
    Haider, and Christoph Stahl. Pabst Science Publishers, 2022. <a href="https://doi.org/10.23668/psycharchives.5677">https://doi.org/10.23668/psycharchives.5677</a>.
  ieee: 'N. C. Banh and I. Scharlau, “Effects of verbal negation on TVA’s capacity
    and weight parameters,” in <i>TeaP 2022 - Abstracts of the 64th Conference of
    Experimental Psychologists </i>, Cologne, Germany, 2022, doi: <a href="https://doi.org/10.23668/psycharchives.5677">10.23668/psycharchives.5677</a>.'
  mla: Banh, Ngoc Chi, and Ingrid Scharlau. “Effects of Verbal Negation on TVA’s Capacity
    and Weight Parameters.” <i>TeaP 2022 - Abstracts of the 64th Conference of Experimental
    Psychologists </i>, edited by Simone Malejka et al., Pabst Science Publishers,
    2022, doi:<a href="https://doi.org/10.23668/psycharchives.5677">10.23668/psycharchives.5677</a>.
  short: 'N.C. Banh, I. Scharlau, in: S. Malejka, M. Barth, H. Haider, C. Stahl (Eds.),
    TeaP 2022 - Abstracts of the 64th Conference of Experimental Psychologists , Pabst
    Science Publishers, 2022.'
conference:
  end_date: 2022-03-23
  location: Cologne, Germany
  name: Tagung experimentell arbeitender Psycholog:innen (TeaP)
  start_date: 2022-03-20
date_created: 2023-08-03T13:09:31Z
date_updated: 2023-08-03T14:08:31Z
department:
- _id: '424'
doi: 10.23668/psycharchives.5677
editor:
- first_name: Simone
  full_name: Malejka, Simone
  last_name: Malejka
- first_name: Marius
  full_name: Barth, Marius
  last_name: Barth
- first_name: Hilde
  full_name: Haider, Hilde
  last_name: Haider
- first_name: Christoph
  full_name: Stahl, Christoph
  last_name: Stahl
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://pada.psycharchives.org/bitstream/55709d4f-a663-4038-9514-7f8cdee55089
oa: '1'
project:
- _id: '115'
  grant_number: '438445824'
  name: 'TRR 318 - A05: TRR 318 - Echtzeitmessung der Aufmerksamkeit im Mensch-Roboter-Erklärdialog
    (Teilprojekt A05)'
publication: 'TeaP 2022 - Abstracts of the 64th Conference of Experimental Psychologists '
publisher: Pabst Science Publishers
quality_controlled: '1'
status: public
title: Effects of verbal negation on TVA’s capacity and weight parameters
type: conference_abstract
user_id: '38219'
year: '2022'
...
---
_id: '46289'
author:
- first_name: Ngoc Chi
  full_name: Banh, Ngoc Chi
  id: '38219'
  last_name: Banh
  orcid: 0000-0002-5946-4542
- first_name: Ingrid
  full_name: Scharlau, Ingrid
  id: '451'
  last_name: Scharlau
  orcid: 0000-0003-2364-9489
- first_name: Katharina J.
  full_name: Rohlfing, Katharina J.
  id: '50352'
  last_name: Rohlfing
citation:
  ama: 'Banh NC, Scharlau I, Rohlfing KJ. Folgen wiederholter Negation auf die Aufmerksamkeit.
    In: Bermeitinger C, Greve W, eds. <i>52. Kongress Der Deutschen Gesellschaft Für
    Psychologie</i>. Pabst Science Publishers. ; 2022.'
  apa: Banh, N. C., Scharlau, I., &#38; Rohlfing, K. J. (2022). Folgen wiederholter
    Negation auf die Aufmerksamkeit. In C. Bermeitinger &#38; W. Greve (Eds.), <i>52.
    Kongress der Deutschen Gesellschaft für Psychologie</i>.
  bibtex: '@inproceedings{Banh_Scharlau_Rohlfing_2022, series={Pabst Science Publishers},
    title={Folgen wiederholter Negation auf die Aufmerksamkeit}, booktitle={52. Kongress
    der Deutschen Gesellschaft für Psychologie}, author={Banh, Ngoc Chi and Scharlau,
    Ingrid and Rohlfing, Katharina J.}, editor={Bermeitinger, Christina  and Greve,
    Werner }, year={2022}, collection={Pabst Science Publishers} }'
  chicago: Banh, Ngoc Chi, Ingrid Scharlau, and Katharina J. Rohlfing. “Folgen Wiederholter
    Negation Auf Die Aufmerksamkeit.” In <i>52. Kongress Der Deutschen Gesellschaft
    Für Psychologie</i>, edited by Christina  Bermeitinger and Werner  Greve. Pabst
    Science Publishers, 2022.
  ieee: N. C. Banh, I. Scharlau, and K. J. Rohlfing, “Folgen wiederholter Negation
    auf die Aufmerksamkeit,” in <i>52. Kongress der Deutschen Gesellschaft für Psychologie</i>,
    Hildesheim, Germany, 2022.
  mla: Banh, Ngoc Chi, et al. “Folgen Wiederholter Negation Auf Die Aufmerksamkeit.”
    <i>52. Kongress Der Deutschen Gesellschaft Für Psychologie</i>, edited by Christina  Bermeitinger
    and Werner  Greve, 2022.
  short: 'N.C. Banh, I. Scharlau, K.J. Rohlfing, in: C. Bermeitinger, W. Greve (Eds.),
    52. Kongress Der Deutschen Gesellschaft Für Psychologie, 2022.'
conference:
  end_date: 2022-10-15
  location: Hildesheim, Germany
  name: 52nd Congress of the German Psychological Society
  start_date: 2022-09-10
date_created: 2023-08-03T14:00:36Z
date_updated: 2023-08-03T14:10:48Z
department:
- _id: '424'
- _id: '660'
editor:
- first_name: 'Christina '
  full_name: 'Bermeitinger, Christina '
  last_name: Bermeitinger
- first_name: 'Werner '
  full_name: 'Greve, Werner '
  last_name: Greve
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://www.uni-hildesheim.de/dgps2022/wp-content/uploads/2022/09/DGPsKongress2022_Abstractband_20220926.pdf
oa: '1'
project:
- _id: '115'
  grant_number: '438445824'
  name: 'TRR 318 - A05: TRR 318 - Echtzeitmessung der Aufmerksamkeit im Mensch-Roboter-Erklärdialog
    (Teilprojekt A05)'
publication: 52. Kongress der Deutschen Gesellschaft für Psychologie
quality_controlled: '1'
series_title: Pabst Science Publishers
status: public
title: Folgen wiederholter Negation auf die Aufmerksamkeit
type: conference_abstract
user_id: '38219'
year: '2022'
...
---
_id: '46293'
author:
- first_name: Kerstin
  full_name: Drossel, Kerstin
  id: '48921'
  last_name: Drossel
- first_name: M
  full_name: Heldt, M
  last_name: Heldt
citation:
  ama: Drossel K, Heldt M. Unterrichtsbezogene Lehrpersonenkooperationen im Zeitalter
    der digitalen Transformation – Alles digital oder alles wie bisher? . <i>MedienPädagogik
    </i>. 2022;49:68-93. doi:<a href="https://doi.org/ https://doi.org/10.21240/mpaed/49/2022.06.23.X">
    https://doi.org/10.21240/mpaed/49/2022.06.23.X</a>
  apa: Drossel, K., &#38; Heldt, M. (2022). Unterrichtsbezogene Lehrpersonenkooperationen
    im Zeitalter der digitalen Transformation – Alles digital oder alles wie bisher?
    . <i>MedienPädagogik </i>, <i>49</i>, 68–93. <a href="https://doi.org/ https://doi.org/10.21240/mpaed/49/2022.06.23.X">https://doi.org/
    https://doi.org/10.21240/mpaed/49/2022.06.23.X</a>
  bibtex: '@article{Drossel_Heldt_2022, title={Unterrichtsbezogene Lehrpersonenkooperationen
    im Zeitalter der digitalen Transformation – Alles digital oder alles wie bisher?
    }, volume={49}, DOI={<a href="https://doi.org/ https://doi.org/10.21240/mpaed/49/2022.06.23.X">
    https://doi.org/10.21240/mpaed/49/2022.06.23.X</a>}, journal={MedienPädagogik
    }, author={Drossel, Kerstin and Heldt, M}, year={2022}, pages={68–93} }'
  chicago: 'Drossel, Kerstin, and M Heldt. “Unterrichtsbezogene Lehrpersonenkooperationen
    Im Zeitalter Der Digitalen Transformation – Alles Digital Oder Alles Wie Bisher?
    .” <i>MedienPädagogik </i> 49 (2022): 68–93. <a href="https://doi.org/ https://doi.org/10.21240/mpaed/49/2022.06.23.X">https://doi.org/
    https://doi.org/10.21240/mpaed/49/2022.06.23.X</a>.'
  ieee: 'K. Drossel and M. Heldt, “Unterrichtsbezogene Lehrpersonenkooperationen im
    Zeitalter der digitalen Transformation – Alles digital oder alles wie bisher?
    ,” <i>MedienPädagogik </i>, vol. 49, pp. 68–93, 2022, doi: <a href="https://doi.org/
    https://doi.org/10.21240/mpaed/49/2022.06.23.X"> https://doi.org/10.21240/mpaed/49/2022.06.23.X</a>.'
  mla: Drossel, Kerstin, and M. Heldt. “Unterrichtsbezogene Lehrpersonenkooperationen
    Im Zeitalter Der Digitalen Transformation – Alles Digital Oder Alles Wie Bisher?
    .” <i>MedienPädagogik </i>, vol. 49, 2022, pp. 68–93, doi:<a href="https://doi.org/
    https://doi.org/10.21240/mpaed/49/2022.06.23.X"> https://doi.org/10.21240/mpaed/49/2022.06.23.X</a>.
  short: K. Drossel, M. Heldt, MedienPädagogik  49 (2022) 68–93.
date_created: 2023-08-03T18:22:58Z
date_updated: 2023-08-03T18:25:00Z
department:
- _id: '462'
doi: ' https://doi.org/10.21240/mpaed/49/2022.06.23.X'
intvolume: '        49'
language:
- iso: eng
page: 68-93
publication: 'MedienPädagogik '
publication_status: published
status: public
title: 'Unterrichtsbezogene Lehrpersonenkooperationen im Zeitalter der digitalen Transformation
  – Alles digital oder alles wie bisher? '
type: journal_article
user_id: '71124'
volume: 49
year: '2022'
...
---
_id: '19941'
abstract:
- lang: eng
  text: "In backward error analysis, an approximate solution to an equation is compared
    to the exact solution to a nearby ‘modified’ equation. In numerical ordinary differential
    equations, the two agree up to any power of the step size. If the differential
    equation has a geometric property then the modified equation may share it. In
    this way, known properties of differential equations can be applied to the approximation.
    But for partial differential equations, the known modified equations are of higher
    order, limiting applicability of the theory. Therefore, we study symmetric solutions
    of discretized\r\npartial differential equations that arise from a discrete variational
    principle. These symmetric solutions obey infinite-dimensional functional equations.
    We show that these equations admit second-order modified equations which are Hamiltonian
    and also possess first-order Lagrangians in modified coordinates. The modified
    equation and its associated structures are computed explicitly for the case of
    rotating travelling waves in the nonlinear wave equation."
article_type: original
author:
- first_name: Robert I
  full_name: McLachlan, Robert I
  last_name: McLachlan
- first_name: Christian
  full_name: Offen, Christian
  id: '85279'
  last_name: Offen
  orcid: https://orcid.org/0000-0002-5940-8057
citation:
  ama: McLachlan RI, Offen C. Backward error analysis for variational discretisations
    of partial  differential equations. <i>Journal of Geometric Mechanics</i>. 2022;14(3):447-471.
    doi:<a href="https://doi.org/10.3934/jgm.2022014">10.3934/jgm.2022014</a>
  apa: McLachlan, R. I., &#38; Offen, C. (2022). Backward error analysis for variational
    discretisations of partial  differential equations. <i>Journal of Geometric Mechanics</i>,
    <i>14</i>(3), 447–471. <a href="https://doi.org/10.3934/jgm.2022014">https://doi.org/10.3934/jgm.2022014</a>
  bibtex: '@article{McLachlan_Offen_2022, title={Backward error analysis for variational
    discretisations of partial  differential equations}, volume={14}, DOI={<a href="https://doi.org/10.3934/jgm.2022014">10.3934/jgm.2022014</a>},
    number={3}, journal={Journal of Geometric Mechanics}, publisher={AIMS}, author={McLachlan,
    Robert I and Offen, Christian}, year={2022}, pages={447–471} }'
  chicago: 'McLachlan, Robert I, and Christian Offen. “Backward Error Analysis for
    Variational Discretisations of Partial  Differential Equations.” <i>Journal of
    Geometric Mechanics</i> 14, no. 3 (2022): 447–71. <a href="https://doi.org/10.3934/jgm.2022014">https://doi.org/10.3934/jgm.2022014</a>.'
  ieee: 'R. I. McLachlan and C. Offen, “Backward error analysis for variational discretisations
    of partial  differential equations,” <i>Journal of Geometric Mechanics</i>, vol.
    14, no. 3, pp. 447–471, 2022, doi: <a href="https://doi.org/10.3934/jgm.2022014">10.3934/jgm.2022014</a>.'
  mla: McLachlan, Robert I., and Christian Offen. “Backward Error Analysis for Variational
    Discretisations of Partial  Differential Equations.” <i>Journal of Geometric Mechanics</i>,
    vol. 14, no. 3, AIMS, 2022, pp. 447–71, doi:<a href="https://doi.org/10.3934/jgm.2022014">10.3934/jgm.2022014</a>.
  short: R.I. McLachlan, C. Offen, Journal of Geometric Mechanics 14 (2022) 447–471.
date_created: 2020-10-06T16:33:19Z
date_updated: 2023-08-10T08:44:55Z
ddc:
- '510'
department:
- _id: '636'
doi: 10.3934/jgm.2022014
external_id:
  arxiv:
  - '2006.14172'
file:
- access_level: open_access
  content_type: application/pdf
  creator: coffen
  date_created: 2022-06-13T09:11:38Z
  date_updated: 2022-06-13T09:11:38Z
  description: |-
    In backward error analysis, an approximate solution to an equa-
    tion is compared to the exact solution to a nearby ‘modified’ equation. In
    numerical ordinary differential equations, the two agree up to any power of
    the step size. If the differential equation has a geometric property then the
    modified equation may share it. In this way, known properties of differential
    equations can be applied to the approximation. But for partial differential
    equations, the known modified equations are of higher order, limiting appli-
    cability of the theory. Therefore, we study symmetric solutions of discretized
    partial differential equations that arise from a discrete variational principle.
    These symmetric solutions obey infinite-dimensional functional equations. We
    show that these equations admit second-order modified equations which are
    Hamiltonian and also possess first-order Lagrangians in modified coordinates.
    The modified equation and its associated structures are computed explicitly
    for the case of rotating travelling waves in the nonlinear wave equation.
  file_id: '31859'
  file_name: 2_BlendedBEASymmPDE.pdf
  file_size: 1507248
  relation: main_file
  title: Backward error analysis for variational discretisations of PDEs
file_date_updated: 2022-06-13T09:11:38Z
has_accepted_license: '1'
intvolume: '        14'
issue: '3'
language:
- iso: eng
license: https://creativecommons.org/licenses/by-sa/4.0/
oa: '1'
page: 447 - 471
publication: Journal of Geometric Mechanics
publication_status: published
publisher: AIMS
related_material:
  link:
  - relation: software
    url: https://github.com/Christian-Offen/multisymplectic
status: public
title: Backward error analysis for variational discretisations of partial  differential
  equations
type: journal_article
user_id: '85279'
volume: 14
year: '2022'
...
---
_id: '23382'
abstract:
- lang: eng
  text: Hamiltonian systems are differential equations which describe systems in classical
    mechanics, plasma physics, and sampling problems. They exhibit many structural
    properties, such as a lack of attractors and the presence of conservation laws.
    To predict Hamiltonian dynamics based on discrete trajectory observations, incorporation
    of prior knowledge about Hamiltonian structure greatly improves predictions. This
    is typically done by learning the system's Hamiltonian and then integrating the
    Hamiltonian vector field with a symplectic integrator. For this, however, Hamiltonian
    data needs to be approximated based on the trajectory observations. Moreover,
    the numerical integrator introduces an additional discretisation error. In this
    paper, we show that an inverse modified Hamiltonian structure adapted to the geometric
    integrator can be learned directly from observations. A separate approximation
    step for the Hamiltonian data avoided. The inverse modified data compensates for
    the discretisation error such that the discretisation error is eliminated. The
    technique is developed for Gaussian Processes.
article_type: original
author:
- first_name: Christian
  full_name: Offen, Christian
  id: '85279'
  last_name: Offen
  orcid: 0000-0002-5940-8057
- first_name: Sina
  full_name: Ober-Blöbaum, Sina
  id: '16494'
  last_name: Ober-Blöbaum
citation:
  ama: 'Offen C, Ober-Blöbaum S. Symplectic integration of learned Hamiltonian systems.
    <i>Chaos: An Interdisciplinary Journal of Nonlinear Science</i>. 2022;32(1). doi:<a
    href="https://doi.org/10.1063/5.0065913">10.1063/5.0065913</a>'
  apa: 'Offen, C., &#38; Ober-Blöbaum, S. (2022). Symplectic integration of learned
    Hamiltonian systems. <i>Chaos: An Interdisciplinary Journal of Nonlinear Science</i>,
    <i>32(1)</i>. <a href="https://doi.org/10.1063/5.0065913">https://doi.org/10.1063/5.0065913</a>'
  bibtex: '@article{Offen_Ober-Blöbaum_2022, title={Symplectic integration of learned
    Hamiltonian systems}, volume={32(1)}, DOI={<a href="https://doi.org/10.1063/5.0065913">10.1063/5.0065913</a>},
    journal={Chaos: An Interdisciplinary Journal of Nonlinear Science}, publisher={AIP},
    author={Offen, Christian and Ober-Blöbaum, Sina}, year={2022} }'
  chicago: 'Offen, Christian, and Sina Ober-Blöbaum. “Symplectic Integration of Learned
    Hamiltonian Systems.” <i>Chaos: An Interdisciplinary Journal of Nonlinear Science</i>
    32(1) (2022). <a href="https://doi.org/10.1063/5.0065913">https://doi.org/10.1063/5.0065913</a>.'
  ieee: 'C. Offen and S. Ober-Blöbaum, “Symplectic integration of learned Hamiltonian
    systems,” <i>Chaos: An Interdisciplinary Journal of Nonlinear Science</i>, vol.
    32(1), 2022, doi: <a href="https://doi.org/10.1063/5.0065913">10.1063/5.0065913</a>.'
  mla: 'Offen, Christian, and Sina Ober-Blöbaum. “Symplectic Integration of Learned
    Hamiltonian Systems.” <i>Chaos: An Interdisciplinary Journal of Nonlinear Science</i>,
    vol. 32(1), AIP, 2022, doi:<a href="https://doi.org/10.1063/5.0065913">10.1063/5.0065913</a>.'
  short: 'C. Offen, S. Ober-Blöbaum, Chaos: An Interdisciplinary Journal of Nonlinear
    Science 32(1) (2022).'
date_created: 2021-08-11T08:24:02Z
date_updated: 2023-08-10T08:48:14Z
ddc:
- '510'
department:
- _id: '636'
doi: 10.1063/5.0065913
external_id:
  arxiv:
  - '2108.02492'
file:
- access_level: open_access
  content_type: application/pdf
  creator: coffen
  date_created: 2021-12-13T14:56:15Z
  date_updated: 2021-12-13T14:56:15Z
  file_id: '28734'
  file_name: SymplecticShadowIntegration_AIP.pdf
  file_size: 2285059
  relation: main_file
file_date_updated: 2021-12-13T14:56:15Z
has_accepted_license: '1'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://aip.scitation.org/doi/abs/10.1063/5.0065913
oa: '1'
publication: 'Chaos: An Interdisciplinary Journal of Nonlinear Science'
publication_status: published
publisher: AIP
quality_controlled: '1'
related_material:
  link:
  - description: GitHub
    relation: software
    url: https://github.com/Christian-Offen/symplectic-shadow-integration
status: public
title: Symplectic integration of learned Hamiltonian systems
type: journal_article
user_id: '85279'
volume: 32(1)
year: '2022'
...
---
_id: '43138'
author:
- first_name: ' Merle'
  full_name: Hummrich,  Merle
  last_name: Hummrich
- first_name: Lukas
  full_name: Dehmel, Lukas
  id: '72044'
  last_name: Dehmel
citation:
  ama: 'Hummrich  Merle, Dehmel L. Bildungspolitische und einzelschulische Entwürfe
    von Bildung in Differenzverhältnissen. Mediatisierungstheoretische Analysen im
    Kontext qualitativ vergleichender Forschung. In: Hummrich M, Schwendowius  Dorothee,
    Terstegen S, eds. <i>Schulkulturen in Migrationsgesellschaften. Studien zu Differenzverhältnissen
    im deutsch-amerikanischen Vergleich</i>. Springer VS; 2022:69-123. doi:<a href="https://doi.org/10.1007/978-3-658-30604-5_3
    ">https://doi.org/10.1007/978-3-658-30604-5_3 </a>'
  apa: Hummrich,  Merle, &#38; Dehmel, L. (2022). Bildungspolitische und einzelschulische
    Entwürfe von Bildung in Differenzverhältnissen. Mediatisierungstheoretische Analysen
    im Kontext qualitativ vergleichender Forschung. In M. Hummrich,  Dorothee Schwendowius,
    &#38; S. Terstegen (Eds.), <i>Schulkulturen in Migrationsgesellschaften. Studien
    zu Differenzverhältnissen im deutsch-amerikanischen Vergleich</i> (pp. 69–123).
    Springer VS. <a href="https://doi.org/10.1007/978-3-658-30604-5_3 ">https://doi.org/10.1007/978-3-658-30604-5_3
    </a>
  bibtex: '@inbook{Hummrich_Dehmel_2022, place={Wiesbaden}, title={Bildungspolitische
    und einzelschulische Entwürfe von Bildung in Differenzverhältnissen. Mediatisierungstheoretische
    Analysen im Kontext qualitativ vergleichender Forschung}, DOI={<a href="https://doi.org/10.1007/978-3-658-30604-5_3
    ">https://doi.org/10.1007/978-3-658-30604-5_3 </a>}, booktitle={Schulkulturen
    in Migrationsgesellschaften. Studien zu Differenzverhältnissen im deutsch-amerikanischen
    Vergleich}, publisher={Springer VS}, author={Hummrich,  Merle and Dehmel, Lukas},
    editor={Hummrich, Merle and Schwendowius,  Dorothee and Terstegen, Saskia }, year={2022},
    pages={69–123} }'
  chicago: 'Hummrich,  Merle, and Lukas Dehmel. “Bildungspolitische und einzelschulische
    Entwürfe von Bildung in Differenzverhältnissen. Mediatisierungstheoretische Analysen
    im Kontext qualitativ vergleichender Forschung.” In <i>Schulkulturen in Migrationsgesellschaften.
    Studien zu Differenzverhältnissen im deutsch-amerikanischen Vergleich</i>, edited
    by Merle Hummrich,  Dorothee Schwendowius, and Saskia  Terstegen, 69–123. Wiesbaden:
    Springer VS, 2022. <a href="https://doi.org/10.1007/978-3-658-30604-5_3 ">https://doi.org/10.1007/978-3-658-30604-5_3
    </a>.'
  ieee: 'Merle Hummrich and L. Dehmel, “Bildungspolitische und einzelschulische Entwürfe
    von Bildung in Differenzverhältnissen. Mediatisierungstheoretische Analysen im
    Kontext qualitativ vergleichender Forschung,” in <i>Schulkulturen in Migrationsgesellschaften.
    Studien zu Differenzverhältnissen im deutsch-amerikanischen Vergleich</i>, M.
    Hummrich,  Dorothee Schwendowius, and S. Terstegen, Eds. Wiesbaden: Springer VS,
    2022, pp. 69–123.'
  mla: Hummrich,  Merle, and Lukas Dehmel. “Bildungspolitische und einzelschulische
    Entwürfe von Bildung in Differenzverhältnissen. Mediatisierungstheoretische Analysen
    im Kontext qualitativ vergleichender Forschung.” <i>Schulkulturen in Migrationsgesellschaften.
    Studien zu Differenzverhältnissen im deutsch-amerikanischen Vergleich</i>, edited
    by Merle Hummrich et al., Springer VS, 2022, pp. 69–123, doi:<a href="https://doi.org/10.1007/978-3-658-30604-5_3
    ">https://doi.org/10.1007/978-3-658-30604-5_3 </a>.
  short: 'Merle Hummrich, L. Dehmel, in: M. Hummrich,  Dorothee Schwendowius, S. Terstegen
    (Eds.), Schulkulturen in Migrationsgesellschaften. Studien zu Differenzverhältnissen
    im deutsch-amerikanischen Vergleich, Springer VS, Wiesbaden, 2022, pp. 69–123.'
date_created: 2023-03-28T20:41:40Z
date_updated: 2023-08-10T09:27:49Z
department:
- _id: '11'
- _id: '137'
doi: 'https://doi.org/10.1007/978-3-658-30604-5_3 '
editor:
- first_name: Merle
  full_name: Hummrich, Merle
  last_name: Hummrich
- first_name: ' Dorothee'
  full_name: Schwendowius,  Dorothee
  last_name: Schwendowius
- first_name: 'Saskia '
  full_name: 'Terstegen, Saskia '
  last_name: Terstegen
language:
- iso: ger
page: 69-123
place: Wiesbaden
publication: Schulkulturen in Migrationsgesellschaften. Studien zu Differenzverhältnissen
  im deutsch-amerikanischen Vergleich
publication_status: published
publisher: Springer VS
status: public
title: Bildungspolitische und einzelschulische Entwürfe von Bildung in Differenzverhältnissen.
  Mediatisierungstheoretische Analysen im Kontext qualitativ vergleichender Forschung
type: book_chapter
user_id: '14931'
year: '2022'
...
---
_id: '46484'
abstract:
- lang: eng
  text: Efficient third-harmonic generation control is theoretically studied. Dielectric
    nanostructures placed on the metallic substrate could offer effective geometric-phase
    modulation on third-harmonic signals by selecting proper structure rotational
    symmetry.
article_number: FTh1A.7
author:
- first_name: Bingyi
  full_name: Liu, Bingyi
  last_name: Liu
- first_name: Lingling
  full_name: Huang, Lingling
  last_name: Huang
- first_name: Thomas
  full_name: Zentgraf, Thomas
  id: '30525'
  last_name: Zentgraf
  orcid: 0000-0002-8662-1101
citation:
  ama: 'Liu B, Huang L, Zentgraf T. Efficient Third-harmonic Generation Control with
    Ultrathin Dielectric Geometric-phase Metasurface. In: <i>Conference on Lasers
    and Electro-Optics</i>. Technical Digest Series. Optica Publishing Group; 2022.
    doi:<a href="https://doi.org/10.1364/cleo_qels.2022.fth1a.7">10.1364/cleo_qels.2022.fth1a.7</a>'
  apa: 'Liu, B., Huang, L., &#38; Zentgraf, T. (2022). Efficient Third-harmonic Generation
    Control with Ultrathin Dielectric Geometric-phase Metasurface. <i>Conference on
    Lasers and Electro-Optics</i>, Article FTh1A.7. CLEO: QELS_Fundamental Science
    2022, San Jose, USA. <a href="https://doi.org/10.1364/cleo_qels.2022.fth1a.7">https://doi.org/10.1364/cleo_qels.2022.fth1a.7</a>'
  bibtex: '@inproceedings{Liu_Huang_Zentgraf_2022, series={Technical Digest Series},
    title={Efficient Third-harmonic Generation Control with Ultrathin Dielectric Geometric-phase
    Metasurface}, DOI={<a href="https://doi.org/10.1364/cleo_qels.2022.fth1a.7">10.1364/cleo_qels.2022.fth1a.7</a>},
    number={FTh1A.7}, booktitle={Conference on Lasers and Electro-Optics}, publisher={Optica
    Publishing Group}, author={Liu, Bingyi and Huang, Lingling and Zentgraf, Thomas},
    year={2022}, collection={Technical Digest Series} }'
  chicago: Liu, Bingyi, Lingling Huang, and Thomas Zentgraf. “Efficient Third-Harmonic
    Generation Control with Ultrathin Dielectric Geometric-Phase Metasurface.” In
    <i>Conference on Lasers and Electro-Optics</i>. Technical Digest Series. Optica
    Publishing Group, 2022. <a href="https://doi.org/10.1364/cleo_qels.2022.fth1a.7">https://doi.org/10.1364/cleo_qels.2022.fth1a.7</a>.
  ieee: 'B. Liu, L. Huang, and T. Zentgraf, “Efficient Third-harmonic Generation Control
    with Ultrathin Dielectric Geometric-phase Metasurface,” presented at the CLEO:
    QELS_Fundamental Science 2022, San Jose, USA, 2022, doi: <a href="https://doi.org/10.1364/cleo_qels.2022.fth1a.7">10.1364/cleo_qels.2022.fth1a.7</a>.'
  mla: Liu, Bingyi, et al. “Efficient Third-Harmonic Generation Control with Ultrathin
    Dielectric Geometric-Phase Metasurface.” <i>Conference on Lasers and Electro-Optics</i>,
    FTh1A.7, Optica Publishing Group, 2022, doi:<a href="https://doi.org/10.1364/cleo_qels.2022.fth1a.7">10.1364/cleo_qels.2022.fth1a.7</a>.
  short: 'B. Liu, L. Huang, T. Zentgraf, in: Conference on Lasers and Electro-Optics,
    Optica Publishing Group, 2022.'
conference:
  end_date: 2022-05-20
  location: San Jose, USA
  name: 'CLEO: QELS_Fundamental Science 2022'
  start_date: 2022-05-15
date_created: 2023-08-14T08:13:24Z
date_updated: 2023-08-14T08:18:20Z
department:
- _id: '15'
- _id: '230'
- _id: '289'
- _id: '623'
doi: 10.1364/cleo_qels.2022.fth1a.7
language:
- iso: eng
project:
- _id: '53'
  grant_number: '231447078'
  name: 'TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden
    Konzepten zu funktionellen Strukturen'
- _id: '170'
  grant_number: '231447078'
  name: 'TRR 142 - B09: TRR 142 - Effiziente Erzeugung mit maßgeschneiderter optischer
    Phaselage der zweiten Harmonischen mittels Quasi-gebundener Zustände in GaAs Metaoberflächen
    (B09*)'
- _id: '55'
  name: 'TRR 142 - B: TRR 142 - Project Area B'
publication: Conference on Lasers and Electro-Optics
publication_status: published
publisher: Optica Publishing Group
series_title: Technical Digest Series
status: public
title: Efficient Third-harmonic Generation Control with Ultrathin Dielectric Geometric-phase
  Metasurface
type: conference
user_id: '30525'
year: '2022'
...
