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 De 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. Van 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
4 Department of Physics [Durham]
5 Department of Physics and Astronomy [Uppsala]
6 MPI-HALLE - Max-Planck-Institut für Mikrostrukturphysik
7 Università degli Studi di Udine - University of Udine [Italie]
8 Unibas - Université de Bâle = University of Basel = Basel Universität
9 IMCN - Institut de la matière condensée et des nanosciences / Institute of Condensed Matter and Nanosciences
10 University of 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

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.

Mots clés: Generalized-Gradient Approximation; Augmented-Wave Method; Pseudopotentials; 1st-Principles

Domaines: Physique [physics]

Kurt Lejaeghere, Gustav Bihlmayer, Torbjoern Bjoerkman, Peter Blaha, Stefan Bluegel, et al.. Reproducibility in density functional theory calculations of solids. Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩. ⟨cea-01849842⟩