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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
1 Center for molecular modeling
2 Institute of Materials Chemistry
3 LSIM - Laboratory of Atomistic Simulation
MEM - Modélisation et Exploration des Matériaux : DRF/IRIG/MEM
4 Department of Physics [Durham]
5 Department of Physics and Astronomy [Uppsala]
6 MPI-HALLE - Max-Planck-Institut für Mikrostrukturphysik
7 University of Udine Italy
8 Unibas - University of Basel
9 IMCN - Institut de la matière condensée et des nanosciences / Institute of Condensed Matter and Nanosciences
10 University of Oxford [Oxford]
11 EPFL - Ecole Polytechnique Fédérale de Lausanne
12 IMPMC - Institut de minéralogie, de physique des matériaux et de cosmochimie
13 DMSM - Department of Materials Science and Metallurgy [Cambridge University]
14 RAL - STFC Rutherford Appleton Laboratory
15 Institute of Materials Chemistry
16 DAM/DIF - DAM Île-de-France
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.
Keywords : Generalized-Gradient Approximation Augmented-Wave Method Pseudopotentials 1st-Principles
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https://hal-cea.archives-ouvertes.fr/cea-01849842
Contributor : Jérôme Planès <>
Submitted on : Thursday, July 26, 2018 - 3:15:23 PM
Last modification on : Tuesday, May 11, 2021 - 11:36:11 AM

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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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