How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Bosoni, Emanuele; Beal, Louis; Bercx, Marnik; Blaha, Peter; Blügel, Stefan; D. Broder, J.; Callsen, Martin; Cottenier, Stefaan; Degomme, Augustin; Dikan, Vladimir; Eimre, Kristjan; Flage−Larsen, Espen; Fornari, Marco; Garcı́a, Alberto; Genovese, Luigi; Giantomassi, Matteo; P. Huber, Sebastiaan; Janssen, Henning; Kastlunger, Georg; Krack, Matthias; Kresse, Georg; D. Kühne, Thomas; Lejaeghere, Kurt; K. H. Madsen, Georg; Marsman, Martijn; Marzari, Nicola; Michalicek, Gregor; Mirhosseini, Hossein; Müller, Tiziano; Petretto, Guido; J. Pickard, Chris; Poncé, Samuel; Rignanese, Gian‐Marco; Rubel, Oleg; Ruh, Thomas; Sluydts, Michael; E. P. Vanpoucke, Danny; Vijay, Sudarshan; Wolloch, Michael; Wortmann, Daniel; V. Yakutovich, Aliaksandr; Yu, Ju‐Song; Zadoks, Austin; Zhu, Bonan; Pizzi, Giovanni

doi:10.1038/s42254-023-00655-3

Public

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Published in Nature Reviews Physics • Nov 14, 2023

Authors:

Emanuele Bosoni

Louis Beal

Marnik Bercx

Abstract

Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each other) was systematically assessed on elemen...

Subject

Implementation

Computer science

Workflow

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