Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere 1 Gustav Bihlmayer Torbjoern Bjoerkman Peter Blaha 2 Stefan Bluegel Volker Blum Damien Caliste 3 Ivano E. Castelli Stewart J. Clark 4 Andrea Dal Corso Stefano Gironcoli Thierry Deutsch 3 John Kay Dewhurst Igor Di Marco Claudia Draxl Marcin Dulak Olle Eriksson 5 Jose A. Flores-Livas 6 Kevin F. Garrity Luigi Genovese 3 Paolo Giannozzi 7 Matteo Giantomassi Stefan Goedecker 8 Xavier Gonze 9 Oscar Granaes E. K. U. Gross Andris Gulans Francois Gygi D. R. Hamann Phil J. Hasnip N. A. W. Holzwarth Diana Iusan Dominik B. Jochym Francois Jollet Daniel Jones 10 Georg Kresse Klaus Koepernik Emine Kuecuekbenli Yaroslav O. Kvashnin Inka L. M. Locht Sven Lubeck Martijn Marsman Nicola Marzari 11 Ulrike Nitzsche Lars Nordstrom Taisuke Ozaki Lorenzo Paulatto 12 Chris J. Pickard 13 Ward Poelmans Matt I. J. Probert Keith Refson 14 Manuel Richter Gian-Marco Rignanese 9 Santanu Saha Matthias Scheffler Martin Schlipf Karlheinz Schwarz 15 Sangeeta Sharma 6 Francesca Tavazza Patrik Thunstroem Alexandre Tkatchenko Marc Torrent 16 David Vanderbilt Michiel J. Setten Veronique van Speybroeck 1 John M. Wills Jonathan R. Yates 10 Guo-Xu Zhang Stefaan Cottenier
Abstract : 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.
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Submitted on : Thursday, July 26, 2018 - 3:15:23 PM
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Kurt Lejaeghere, Gustav Bihlmayer, Torbjoern Bjoerkman, Peter Blaha, Stefan Bluegel, et al.. Reproducibility in density functional theory calculations of solids. Science, American Association for the Advancement of Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩. ⟨cea-01849842⟩

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