Data publication: How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Data publication: How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Bosoni, E.; Beal, L.; Bercx, M.; Blaha, P.; Blugel, S.; Broder, J.; Callsen, M.; Cottenier, S.; Degomme, A.; Dikan, V.; Eimre, K.; Flage-Larsen, E.; Fornari, M.; Garcia, A.; Genovese, L.; Giantomassi, M.; Huber, S. P.; Janssen, H.; Kastlunger, G.; Krack, M.; Kresse, G.; Kühne, T. D.-S.; Lejaeghere, K.; Madsen, G. K. H.; Marsman, M.; Marzari, N.; Michalicek, G.; Mirhosseini, H.; Muller, T. M. A.; Petretto, G.; Pickard, C. J.; Ponce, S.; Rignanese, G.-M.; Rubel, O.; Ruh, T.; Sluydts, M.; Vanpoucke, D. E. P.; Vijay, S.; Wolloch, M.; Wortmann, D.; Yakutovich, A. V.; Yu, J.; Zadoks, A.; Zhu, B.; Pizzi, G.
Abstract
In this Expert Recommendation, we list a set of guiding principles to perform new verification studies of DFT calculations, and we illustrate examples of verification by using a curated reference set of highly converged results for the EOS of 960 crystals, with two independent state-of-the-art all-electron (AE) DFT codes (FLEUR and WIEN2k).
Keywords: Density-functional theory; Verification; pseudopotential codes
Verknüpfte Publikationen
- DOI: 10.1038/s42254-023-00655-3 references this (Id 38691) publication
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How to verify the precision of density-functional-theory implementations via …
ROBIS: 38667 has used this (Id 38691) publication of HZDR-primary research data
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Forschungsdaten in externem Daten-Repositorium
Publication year 2023
License: CC-BY-4.0
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Permalink: https://www.hzdr.de/publications/Publ-38691
