Reproducibility in density functional theory calculations of solids
Open accessAbstract
A comparison of DFT methods: Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation. Lejaeghere et al. compared the calculated values for the equation of states for 71 elemental crystals from 15 different widely used DFT codes employing 40 different potentials (see the Perspective by Skylaris). Although there were variations in the calculated values, most recent codes and methods converged toward a single value, with errors comparable to those of experiment. Science , this issue p. 10.1126/science.aad3000 ; see also p. 1394
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- Authors
- Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., Draxl, C., Dułak, M., Eriksson, O., Flores-Livas, J. A., Garrity, K. F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Grånäs, O., Gross, E. K. U., Gulans, A., Gygi, F., Hamann, D. R., Hasnip, P. J., Holzwarth, N. A. W., Iuşan, D., Jochym, D. B., Jollet, F., Jones, D., Kresse, G., Koepernik, K., Küçükbenli, E., Kvashnin, Y. O., Locht, I. L. M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordström, L., Ozaki, T., Paulatto, L., Pickard, C. J., Poelmans, W., Probert, M. I. J., Refson, K., Richter, M., Rignanese, G.-M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, S., Tavazza, F., Thunström, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M. J., Van Speybroeck, V., Wills, J. M., Yates, J. R., Zhang, G.-X., & Cottenier, S.
- Affiliations
- Ghent University (BE)
- Forschungszentrum Jülich (DE)
- Åbo Akademi University (FI)
- TU Wien (AT)
- Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC 27708, USA.
- Commissariat à l'Énergie Atomique et aux Énergies Alternatives (FR)
- École Polytechnique Fédérale de Lausanne (CH)
- Durham University (GB)
- International School for Advanced Studies (SISSA) and DEMOCRITOS, Consiglio Nazionale delle Ricerche–Istituto Officina dei Materiali (CNR-IOM), Via Bonomea 265, I-34136 Trieste, Italy.
- Max Planck Institute of Microstructure Physics (DE)
- Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Post Office Box 516, SE-75120 Uppsala, Sweden.
- Fritz Haber Institute of the Max Planck Society (DE)
- Technical University of Denmark (DK)
- Uppsala University (SE)
- Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany.
- National Institute of Standards and Technology (US)
- University of Udine (IT)
- UCLouvain (BE)
- University of Basel (CH)
- Institut für Physik and Integrative Research Institute for the Sciences (IRIS)–Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, D-12489 Berlin, Germany.
- University of California, Davis (US)
- Rutgers, The State University of New Jersey (US)
- Department of Physics, University of York, Heslington, York YO10 5DD, UK.
- Wake Forest University (US)
- Rutherford Appleton Laboratory (GB)
- CEA, DAM, DIF, F-91297 Arpajon, France.
- University of Oxford (GB)
- University of Vienna (AT)
- Leibniz Institute for Solid State and Materials Research (DE)
- Scuola Internazionale Superiore di Studi Avanzati (IT)
- The Institute for Solid State Physics, The University of Tokyo (JP)
- Centre National de la Recherche Scientifique (FR)
- University of Cambridge (GB)
- University of York (GB)
- University of London (GB)
- University of California, Santa Barbara (US)
- University of Luxembourg (LU)
- Institute of Condensed Matter and Nanosciences–Nanoscopic Physics (NAPS), Université Catholique de Louvain, Chemin des Étoiles 8, BE-1348 Louvain-la-Neuve, Belgium.
- Center for Molecular Modeling, Ghent University, Technologiepark 903, BE-9052 Zwijnaarde, Belgium.
- Los Alamos National Laboratory (US)
- Institute of Theoretical and Simulational Chemistry, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, People’s Republic of China.
- Corresponding author
- Lejaeghere, Kurt
- Cottenier, Stefaan
- ORCID
- Lejaeghere, Kurt
- Bihlmayer, Gustav
- Björkman, Torbjörn
- Blaha, Peter
- Blügel, Stefan
- Caliste, Damien
- Castelli, Ivano E.
- Clark, Stewart J.
- Deutsch, Thierry
- Dewhurst, John Kay
- Draxl, Claudia
- Dułak, Marcin
- Eriksson, Olle
- Garrity, Kevin F.
- Genovese, Luigi
- Giannozzi, Paolo
- Giantomassi, Matteo
- Goedecker, Stefan
- Gonze, Xavier
- Grånäs, Oscar
- Gross, E. K. U.
- Gygi, François
- Hamann, D. R.
- Holzwarth, N. A. W.
- Iuşan, Diana
- Jochym, Dominik B.
- Kresse, Georg
- Koepernik, Klaus
- Küçükbenli, Emine
- Kvashnin, Yaroslav O.
- Marsman, Martijn
- Marzari, Nicola
- Nordström, Lars
- Ozaki, Taisuke
- Paulatto, Lorenzo
- Pickard, Chris J.
- Poelmans, Ward
- Probert, Matt I. J.
- Refson, Keith
- Richter, Manuel
- Rignanese, Gian-Marco
- Saha, Santanu
- Scheffler, Matthias
- Schlipf, Martin
- Schwarz, Karlheinz
- Sharma, Sangeeta
- Tavazza, Francesca
- Thunström, Patrik
- Tkatchenko, Alexandre
- Torrent, Marc
- Vanderbilt, David
- Wills, John M.
- Yates, Jonathan R.
- Cottenier, Stefaan
- Venue
- Science
- Published
- 2016-03-25
- Volume
- 351
- Issue
- 6280
- Pages
- aad3000-aad3000
- ISSN
- 0036-8075 (ISSN-L)
- 1095-9203
- OpenAlex
- W2310703973
- Cited by
- 1,649
- References
- 95
- Citations by year
- 2026: 140 · 2025: 180 · 2024: 158 · 2023: 166 · 2022: 171 · 2021: 142 · 2020: 225 · 2019: 159 · 2018: 127 · 2017: 116 · 2016: 64
- FWCI
- 73.41
- Type
- journal article
- Language
- en
- Open access
- green
- cea.hal.science
- Licence
- other-oa
- Locations
- Science (publishedVersion)
- PubMed (publishedVersion)
- Durham Research Online (Durham University) (acceptedVersion)
- HAL (submittedVersion, other-oa)
- Institutional Research Information System (University of Udine) (submittedVersion)
- Ghent University Academic Bibliography (Ghent University) (submittedVersion, other-oa)
- Durham Research Online (Durham University) (submittedVersion, cc-by)
- SDL (submittedVersion)
- Apollo (University of Cambridge) (submittedVersion)
- Digital Access to Libraries (submittedVersion)
- Infoscience (Ecole Polytechnique Fédérale de Lausanne) (submittedVersion)
- Infoscience (Ecole Polytechnique Fédérale de Lausanne) (submittedVersion, cc-by-nc-nd)
- IRIS Research product catalog (Sapienza University of Rome) (submittedVersion)
- Open Repository and Bibliography (University of Luxembourg) (submittedVersion, cc-by-nc-sa)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- Åbo Akademi University Research Portal (submittedVersion)
- Technical University of Denmark, DTU Orbit (Technical University of Denmark, DTU) (submittedVersion, other-oa)
- MPG.PuRe (Max Planck Society) (submittedVersion)
- Science and Technology Facilities Council (submittedVersion)
- Radboud Repository (Radboud University) (submittedVersion)
- Funders
- Research Board of Ghent University
- Fond de la Recherche Scientifique de Belgique (FRS-FNRS)
- Projet de Recherches (PDR) (T.0238.13-AIXPHO, T.1031.14-HiT4FiT)
- Communaute Française de Belgique (ARC 14/19-057)
- Swedish Research Council
- Knut and Alice Wallenberg Foundation (2013.002, 2012.0031)
- Fund for Scientific Research–Flanders (FWO)
- U.S. Department of Energy (DOE-BES DE-SC0008938)
- U.S. NSF (DMR-14-08838, DMR-1105485)
- Academy of Finland (263416)
- Deutsche Forschungsgemeinschaft (DFG)
- Einstein Foundation, Berlin
- Horizon 2020 research and innovation program (676580)
- Italian Ministry of Education, Universities, and Research (MIUR)
- Engineering and Physical Sciences Research Council (EPSRC) (EP/K013564/1)
- EPSRC (EP/J010510/1, EP/J017639/1)
- Swiss National Science Foundation (SNSF)
- Austrian Science Fund
- Ghent University
- FWO
- Flemish Government
- Walloon Region (1117545)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Earth and Planetary Sciences › Geophysics › High-pressure geophysics and materials
- Keywords
- reproducibility, density functional theory, code benchmarking, elemental crystals, pseudopotentials, basis sets, computational materials science, code comparison
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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