Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session A60: Computational Design, Understanding and Discovery of Novel Materials I
8:00 AM–11:00 AM,
Monday, March 4, 2024
Room: 207AB
Sponsoring
Units:
DCOMP DMP DCMP
Chair: Dhruv Raturi, Iowa State University; Eric Jankowski, Boise State University
Abstract: A60.00010 : Reproducible workflows for verification and optimization of solid-state pseudopotentials*
10:36 AM–10:48 AM
Presenter:
Jusong Yu
(Paul Scherrer Institute)
Authors:
Jusong Yu
(Paul Scherrer Institute)
Nicola Marzari
(Ecole Polytechnique Federale de Lausanne)
Giovanni Pizzi
(Paul Scherrer Institute)
[1] S. P. Huber et al., Sci. Data 7, 300 (2020).
[2] A. V. Yakutovich et al., Comput. Mater. Sci. 188, 110165 (2021).
[3] G. Prandini et al., npj Comput. Mater. 4, 72 (2018).
*This work is supported in part by the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 824143 (European MaX Centre of Excellence “Materials design at the Exascale”) and by NCCR MARVEL, a National Centre of Competence in Research, funded by the Swiss National Science Foundation (grant number 205602). G.P. and J.Y. acknowledge support by the Swiss National Science Foundation (SNSF) Project Funding (grant 200021E_206190 ``FISH4DIET'').
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