Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms
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).
Journal Article
| Published
| English
Author
Schade, RobertLibreCat 
;
Kenter, TobiasLibreCat;
Elgabarty, HossamLibreCat ;
Lass, MichaelLibreCat ;
Schütt, Ole;
Lazzaro, Alfio;
Pabst, Hans;
Mohr, Stephan;
Hutter, Jürg;
Kühne, ThomasLibreCat;
Plessl, ChristianLibreCat
;
Kenter, TobiasLibreCat;
Elgabarty, HossamLibreCat ;
Lass, MichaelLibreCat ;
Schütt, Ole;
Lazzaro, Alfio;
Pabst, Hans;
Mohr, Stephan;
Hutter, Jürg;
Kühne, ThomasLibreCat;
Plessl, ChristianLibreCat Keywords
Publishing Year
Journal Title
Parallel Computing
Volume
111
Article Number
102920
ISSN
LibreCat-ID
Cite this
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
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
@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} }
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.
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.
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.
All files available under the following license(s):
Copyright Statement:
This Item is protected by copyright and/or related rights. [...]
Link(s) to Main File(s)
Access Level
Closed Access
Google Scholar