Reproducibility in density functional theory calculations of solids

Research output: Research - peer-reviewJournal article – Annual report year: 2016

Documents

DOI

  • Author: Lejaeghere, Kurt

    Ghent University, Belgium

  • Author: Bihlmayer, Gustav

    Research Centre Julich (FZJ), Germany

  • Author: Björkman, Torbjörn

    Åbo Akademi University, Finland

  • Author: Blaha, Peter

    Vienna University of Technology, Austria

  • Author: Blügel, Stefan

    Research Centre Julich (FZJ), Germany

  • Author: Blum, Volker

    Duke University, United States

  • Author: Caliste, Damien

    Universite Grenoble Alpes, France

  • Author: Castelli, Ivano Eligio

    Swiss Federal Institute of Technology Lausanne, Switzerland

  • Author: Clark, Stewart J.

    University of Durham, United Kingdom

  • Author: Dal Corso, Andrea

    Consiglio Nazionale delle Ricerche, Italy

  • Author: de Gironcoli, Stefano

    Consiglio Nazionale delle Ricerche, Italy

  • Author: Deutsch, Thierry

    Universite Grenoble Alpes, France

  • Author: Dewhurst, John Kay

    Max-Planck-Institut für Mikrostrukturphysik, Germany

  • Author: Di Marco, Igor

    Uppsala University, Sweden

  • Author: Draxl, Claudia

    Humboldt University of Berlin, Germany

  • Author: Dulak, Marcin

    Department of Physics, Center for Atomic-scale Materials Design, Center, Technical University of Denmark, Fysikvej, 2800, Kgs. Lyngby, Denmark

  • Author: Eriksson, Olle

    Uppsala University, Sweden

  • Author: Flores-Livas, José A.

    Max-Planck-Institut für Mikrostrukturphysik, Germany

  • Author: Garrity, Kevin F.

    National Institute of Standards and Technology, United States

  • Author: Genovese, Luigi

    Universite Grenoble Alpes, France

  • Author: Giannozzi, Paolo

    University of Udine, Italy

  • Author: Giantomassi, Matteo

    Universite Catholique de Louvain, Belgium

  • Author: Goedecker, Stefan

    University of Basel, Switzerland

  • Author: Gonze, Xavier

    Universite Catholique de Louvain, Belgium

  • Author: Grånäs, Oscar

    Uppsala University, Sweden

  • Author: Gross, E.K.U.

    Max-Planck-Institut für Mikrostrukturphysik, Germany

  • Author: Gulans, Andris

    Humboldt University of Berlin, Germany

  • Author: Gygi, François

    University of California at Davis, United States

  • Author: Hamann, D. R.

    Rutgers University, United States

  • Author: Hasnip, Phil J.

    University of York, United Kingdom

  • Author: Holzwarth, Natalie A.W.

  • Author: Iuşan, Diana

    Uppsala University, Sweden

  • Author: Jochym, Dominik B.

    Rutherford Appleton Laboratory, United Kingdom

  • Author: Jollet, François

    French Alternative Energies and Atomic Energy Commission, France

  • Author: Jones, Daniel

    University of Oxford, United Kingdom

  • Author: Kresse, Georg

    University of Vienna, Austria

  • Author: Koepernik, Klaus

    Technische Universität Dresden, Germany

  • Author: Küçükbenli, Emine

    Consiglio Nazionale delle Ricerche, Italy

  • Author: Kvashnin, Yaroslav O.

    Uppsala University, Sweden

  • Author: Locht, Inka L. M.

    Uppsala University, Sweden

  • Author: Lubeck, Sven

    Humboldt University of Berlin, Germany

  • Author: Marsman, Martijn

    University of Vienna, Austria

  • Author: Marzari, Nicola

    Swiss Federal Institute of Technology Lausanne, Switzerland

  • Author: Nitzsche, Ulrike

    Leibniz Institute for Solid State and Materials Research Dresden (IFW), Germany

  • Author: Nordström, Lars

    Uppsala University, Sweden

  • Author: Ozaki, Taisuke

    University of Tokyo, Japan

  • Author: Paulatto, Lorenzo

    Museum National d'Histoire Naturelle, France

  • Author: Pickard, Chris J.

    University of Cambridge, United Kingdom

  • Author: Poelmans, Ward

    Ghent University, Belgium

  • Author: Probert, Matt I. J.

    University of York, Sweden

  • Author: Refson, Keith

    University of London, United Kingdom

  • Author: Richter, Manuel

    Leibniz Institute for Solid State and Materials Research Dresden (IFW), Germany

  • Author: Rignanese, Gian-Marco

    Universite Catholique de Louvain, Belgium

  • Author: Saha, Santanu

    University of Basel, Switzerland

  • Author: Scheffler, Matthias

    University of California at Santa Barbara, United States

  • Author: Schlipf, Martin

    University of California at Davis, United States

  • Author: Schwarz, Karlheinz

    Vienna University of Technology, Austria

  • Author: Sharma, Sangeeta

    Max-Planck-Institut für Mikrostrukturphysik, Germany

  • Author: Tavazza, Francesca

    National Institute of Standards and Technology, United States

  • Author: Thunström, Patrik

    Vienna University of Technology, Austria

  • Author: Tkatchenko, Alexandre

    University of Luxembourg, Luxembourg

  • Author: Torrent, Marc

    French Alternative Energies and Atomic Energy Commission, France

  • Author: Vanderbilt, David

    Rutgers University, United States

  • Author: van Setten, Michiel J.

    Universite Catholique de Louvain, Belgium

  • Author: van Speybroeck, Veronique

    Ghent University, Belgium

  • Author: Wills, John M.

    Los Alamos National Laboratory, United States

  • Author: Yates, Jonathan R.

    University of Oxford, United Kingdom

  • Author: Zhang, Guo-Xu

    Harbin Institute of Technology, China

  • Author: Cottenier, Stefaan

    Ghent University, Belgium

View graph of relations

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
JournalScience (New York, N.Y.)
Volume351
Issue number6280
Pages (from-to)aad3000
ISSN0036-8075
DOIs
StatePublished - 2016
CitationsWeb of Science® Times Cited: 224
Download as:
Download as PDF
Select render style:
APAAuthorCBE/CSEHarvardMLAStandardVancouverShortLong
PDF
Download as HTML
Select render style:
APAAuthorCBE/CSEHarvardMLAStandardVancouverShortLong
HTML
Download as Word
Select render style:
APAAuthorCBE/CSEHarvardMLAStandardVancouverShortLong
Word

Download statistics

No data available

ID: 123077156