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  Reproducibility in density functional theory calculations of solids

Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., et al. (2016). Reproducibility in density functional theory calculations of solids. Science, 351(6280), 1415-1423. doi:10.1126/science.aad3000.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-002A-5118-5 Version Permalink: https://hdl.handle.net/21.11116/0000-000D-3790-2
Genre: Journal Article

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 Creators:
Lejaeghere, Kurt1, Author
Bihlmayer, Gustav2, Author
Björkman, Torbjörn3, 4, Author
Blaha, Peter5, Author
Blügel, Stefan2, Author
Blum, Volker6, Author
Caliste, Damien7, 8, Author
Castelli, Ivano E.9, Author
Clark, Stewart J.10, Author
Corso, Andrea Dal11, Author
de Gironcoli, Stefano11, Author
Deutsch, Thierry7, 8, Author
Dewhurst, John Kay12, Author
Di Marco, Igor13, Author
Draxl, Claudia14, 15, Author
Dułak, Marcin16, Author
Eriksson, Olle13, Author
Flores-Livas, José A.12, Author
Garrity, Kevin F.17, Author
Genovese, Luigi7, 8, Author
Giannozzi, Paolo18, AuthorGiantomassi, Matteo19, AuthorGoedecker, Stefan20, AuthorGonze, Xavier19, AuthorGrånäs, Oscar13, 21, AuthorGross, E. K. U.12, AuthorGulans, Andris14, 15, AuthorGygi, Francois22, AuthorHamann, D. R.23, 24, AuthorHasnip, Phil J.25, AuthorHolzwarth, N. A. W.26, AuthorIuşan, Diana13, AuthorJochym, Dominik B.27, AuthorJollet, François28, AuthorJones, Daniel29, AuthorKresse, Georg30, AuthorKoepernik, Klaus31, 32, AuthorKüçükbenli, Emine9, 11, AuthorKvashnin, Yaroslav O.13, AuthorLocht, Inka L. M.13, 33, AuthorLubeck, Sven14, AuthorMarsman, Martijn30, AuthorMarzari, Nicola9, AuthorNitzsche, Ulrike31, AuthorNordström, Lars13, AuthorOzaki, Taisuke34, AuthorPaulatto, Lorenzo35, AuthorPickard, Chris J.36, AuthorPoelmans, Ward1, 37, AuthorProbert, Matt I. J.25, AuthorRefson, Keith38, 39, AuthorRichter, Manuel31, 32, AuthorRignanese, Gian-Marco19, AuthorSaha, Santanu20, AuthorScheffler, Matthias15, 40, Author           Schlipf, Martin22, AuthorSchwarz, Karlheinz5, AuthorSharma, Sangeeta12, AuthorTavazza, Francesca17, AuthorThunström, Patrik41, AuthorTkatchenko, Alexandre15, 42, Author           Torrent, Marc28, AuthorVanderbilt, David23, Authorvan Setten, Michiel J.19, AuthorVan Speybroeck, Veronique1, AuthorWills, John M.43, AuthorYates, Jonathan R.29, AuthorZhang, Guo-Xu44, AuthorCottenier, Stefaan1, 45, Author more..
Affiliations:
1Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium, ou_persistent22              
2Peter Grünberg Institute and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA (Jülich Aachen Research Alliance), D-52425 Jülich, Germany, ou_persistent22              
3Department of Physics, Åbo Akademi, FI-20500 Turku, Finland, ou_persistent22              
4Centre of Excellence in Computational Nanoscience (COMP) and Department of Applied Physics, Aalto University School of Science, Post Office Box 11100, FI-00076 Aalto, Finland, ou_persistent22              
5Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria, ou_persistent22              
6Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, USA, ou_persistent22              
7Université Grenoble Alpes, Institut Nanosciences et Cryogénie–Modeling and Material Exploration Department (INAC-MEM), Laboratoire de Simulation Atomistique (L_Sim), F-38042 Grenoble, France, ou_persistent22              
8Commissariat à l'Énergie Atomique et aux Énergies Alternatives (CEA), INAC-MEM, L_Sim, F-38054 Grenoble, France, ou_persistent22              
9Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland, ou_persistent22              
10Department of Physics, University of Durham, Durham DH1 3LE, UK, ou_persistent22              
11International School for Advanced Studies (SISSA) and DEMOCRITOS, Consiglio Nazionale delle Ricerche–Istituto Officina dei Materiali (CNR-IOM), Via Bonomea 265, I-34136 Trieste, Italy, ou_persistent22              
12Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany, ou_persistent22              
13Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden, ou_persistent22              
14Institut für Physik and Integrative Research Institute for the Sciences (IRIS)–Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, D-12489 Berlin, Germany, ou_persistent22              
15Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
16Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark, ou_persistent22              
17Material Measurement Laboratory, National Institute of Standards and Technology, 100 Bureau Drive, Stop 8553, Gaithersburg, MD 20899, USA, ou_persistent22              
18Department of Mathematics, Computer Science, and Physics, University of Udine, Via delle Scienze 206, I-33100 Udine, Italy, ou_persistent22              
19Institute of Condensed Matter and Nanosciences–Nanoscopic Physics (NAPS), Université Catholique de Louvain, Chemin des Étoiles 8, BE-1348 Louvain-la-Neuve, Belgium, ou_persistent22              
20Institut für Physik, Universität Basel, Klingelbergstrasse 82, CH-4056 Basel, Switzerland, ou_persistent22              
21School of Engineering and Applied Sciences, Harvard University, Cambridge, MA 02138, USA, ou_persistent22              
22Department of Computer Science, University of California–Davis, Davis, CA 95616, USA, ou_persistent22              
23Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA, ou_persistent22              
24Mat-Sim Research, Post Office Box 742, Murray Hill, NJ 07974, USA, ou_persistent22              
25Department of Physics, University of York, Heslington, York YO10 5DD, UK, ou_persistent22              
26Department of Physics, Wake Forest University, Winston-Salem, NC 27109, USA, ou_persistent22              
27Scientific Computing Department, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Didcot OX11 0QX, UK, ou_persistent22              
28CEA, DAM, DIF, F-91297 Arpajon, France, ou_persistent22              
29Department of Materials, University of Oxford, 16 Parks Road, Oxford OX1 3PH, UK, ou_persistent22              
30Faculty of Physics and Center for Computational Materials Science, University of Vienna, Sensengasse 8/12, A-1090 Vienna, Austria, ou_persistent22              
31Leibniz‑Institut für Festkörper- und Werkstoffforschung (IFW) Dresden, Post Office Box 270 116, D-01171 Dresden, Germany, ou_persistent22              
32Dresden Center for Computational Materials Science (DCMS), Technische Universität Dresden, D-01069 Dresden, Germany, ou_persistent22              
33Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, Netherlands, ou_persistent22              
34Institute for Solid State Physics, The University of Tokyo, Kashiwa 277-8581, Japan, ou_persistent22              
35Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie (IMPMC), Sorbonne Universités–Pierre and Marie Curie University Paris 06, Centre National de la Recherche Scientifique (CNRS) Unité Mixte de Recherche (UMR) 7590, Muséum National d’Histoire Naturelle, Institut de Recherche pour le Développement (IRD) Unité de Recherche 206, 4 Place Jussieu, F-75005 Paris, France, ou_persistent22              
36Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, UK, ou_persistent22              
37High Performance Computing Unit, Ghent University, Krijgslaan 281 S9, BE-9000 Ghent, Belgium, ou_persistent22              
38Department of Physics, Royal Holloway, University of London, Egham TW20 0EX, UK, ou_persistent22              
39ISIS Facility, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Didcot OX11 0QX, UK, ou_persistent22              
40Department of Chemistry and Biochemistry and Materials Department, University of California–Santa Barbara, Santa Barbara, CA 93106-5050, USA, ou_persistent22              
41Institute for Solid State Physics, Vienna University of Technology, A-1040 Vienna, Austria, ou_persistent22              
42Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg, ou_persistent22              
43Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA, ou_persistent22              
44Institute of Theoretical and Simulational Chemistry, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, People’s Republic of China, ou_persistent22              
45Department of Materials Science and Engineering, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium, ou_persistent22              

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 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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 Dates: 2015-08-272016-02-192016-03-25
 Publication Status: Issued
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1126/science.aad3000
 Degree: -

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Project name : NoMaD - The Novel Materials Discovery Laboratory
Grant ID : 676580
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Science
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Washington, D.C. : American Association for the Advancement of Science
Pages: 9 Volume / Issue: 351 (6280) Sequence Number: - Start / End Page: 1415 - 1423 Identifier: ISSN: 0036-8075
CoNE: https://pure.mpg.de/cone/journals/resource/991042748276600_1