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Reproducibility in density functional theory calculations of solids

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Lejaeghere, K. Bihlmayer, G. Bjorkman, T. Blaha, P. Blugel, S. Giantomassi, Matteo [UCL] Gonze, Xavier [UCL] Rignanese, Gian-Marco [UCL] van Setten, Michiel [UCL] Cottenier, S.

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2016
Language Anglais
Journal information "Science" - Vol. 351, no.6280, p. aad3000-aad3000 (2016)
Peer reviewed yes
Publisher American Association for the Advancement of Science (Washington)
issn 0036-8075
e-issn 1095-9203
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
Links
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Bibliographic reference Lejaeghere, K. ; Bihlmayer, G. ; Bjorkman, T. ; Blaha, P. ; Blugel, S. ; et. al. Reproducibility in density functional theory calculations of solids. In: Science, Vol. 351, no.6280, p. aad3000-aad3000 (2016)
Permanent URL http://hdl.handle.net/2078.1/173067