Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere*, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano De Gironcoli, Thierry Deutsch, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dułak, Olle Eriksson, José A. Flores-Livas, Kevin F. Garrity, Luigi GenovesePaolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Grånäs, E. K U Gross, Andris Gulans, François Gygi, D. R. Hamann, Phil J. Hasnip, N. A W Holzwarth, Diana Iuşan, Dominik B. Jochym, François Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine Küçükbenli, Yaroslav O. Kvashnin, Inka L M Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordström, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt I J Probert, Keith Refson, Manuel Richter, Gian Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, Sangeeta Sharma, Francesca Tavazza, Patrik Thunström, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. Van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo Xu Zhang, Stefaan Cottenier

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

577 Citations (Scopus)

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.

Original languageEnglish
Article numberaad3000
Number of pages9
JournalScience
Volume351
Issue number6280
DOIs
Publication statusPublished - 25 Mar 2016
MoE publication typeA1 Journal article-refereed

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