---
_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'
...