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 G28: Computational Design, Understanding and Discovery of Novel Materials II
11:30 AM–2:18 PM,
Tuesday, March 7, 2023
Room: Room 220
Sponsoring
Unit:
DMP
Chair: Rodrigo Freitas, MIT; Mauro Del Ben, LBNL
Abstract: G28.00004 : An all-chemistries comprehensive verification of all-electron and pseudopotential DFT codes via universal common workflows*
12:30 PM–12:42 PM
Presenter:
Marnik Bercx
(THEOS, EPFL; NCCR MARVEL)
Authors:
Marnik Bercx
(THEOS, EPFL; NCCR MARVEL)
Emanuele Bosoni
(ICMAB-CSIC, Spain)
Peter Blaha
(Vienna Univ of Technology)
Jens Bröder
(Forschungszentrum Jülich, Germany)
Martin Callsen
(Institute of Atomic and Molecular Sciences, Academia Sinica)
Stefaan Cottenier
(Ghent University, Belgium)
Augustin Degomme
(Univ. Grenoble-Alpes, CEA, France)
Espen Flage-Larsen
(SINTEF Industry, Norway)
Marco Fornari
(Central Michigan University)
Alberto Garcia
(ICMAB-CSIC, Spain)
Bonan Zhu
(University College London, United Kingdom)
Gian-Marco Rignanese
(Universite catholique de Louvain)
Georg Kastlunger
(Technical University of Denmark)
Chris J Pickard
(University of Cambridge, United Kingdom)
Matthias Krack
(Paul Scherrer Institut, Switzerland)
Daniel Wortmann
(Forschungszentrum Jülich, Germany)
Tiziano M Müller
(HPE HPC/AI Research Lab, Switzerland)
Thomas D Kuhne
(University of Paderborn, Germany)
Aliaksandr V Yakutovich
(Empa, Switzerland)
Oleg Rubel
(McMaster University, Canada)
Michael Wolloch
(University of Vienna, Austria)
Sebastiaan P Huber
(Microsoft Azure Quantum)
Nicola Marzari
(THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institut)
Giovanni Pizzi
(THEOS, EPFL; NCCR MARVEL; LMS, Paul Scherrer Institut)
Collaboration:
AiiDA common workflows team, see:
https://github.com/aiidateam/aiida-common-workflows/wiki/Verification-Project#team
*MARVEL NCCR funded by the SNSF (grant agreement ID 51NF40-182892).PRACE for awarding us access to Piz Daint at CSCS, Switzerland (proposal no. 2020225458).H2020 MaX CoE no. 824143.H2020 Intersect project through Grant No. 814487.
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