Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session N60: Emerging Trends in Molecular Dynamics Simulations and Machine Learning IV
11:30 AM–12:54 PM,
Wednesday, March 8, 2023
Room: Room 419
Sponsoring
Units:
DCOMP DSOFT GDS DPOLY
Chair: Cheng Chin, University of Chicago
Abstract: N60.00005 : Numerical modeling of hydrogen absorption in metal hydrides*
12:42 PM–12:54 PM
Presenter:
Olivier Nadeau
(Université du Québec à Trois-Rivières (UQTR))
Authors:
Olivier Nadeau
(Université du Québec à Trois-Rivières (UQTR))
Gabriel Antonius
(Université du Québec à Trois-Rivières (UQTR))
Collaboration:
Gonze, X. et al. (2020). Comput. Phys. Commun. 248, 107042
[1]. Gonze, X. et al. (2020). Comput. Phys. Commun. 248, 107042
[2]. Thompson, A. (2022). Comp. Phys. Commun. 271, 10817
[3]. Castellano, A. et al. (2022) Phys. Rev. B 106, L161110
*We acknowledge the support of the Natural Sciences and Engineering Research Council of Canada (NSERC) [funding reference numbers RGPIN-2019-07149 and DGECR-2019-00008], the support of the Fonds de recherche du Québec - Nature et technologies (FRQNT) [funding reference number 302630], as well as support from Université du Québec à Trois-Rivières. The computational resources were provided by Calcul Québec and the Digital Research Alliance of Canada.
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