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Reproducibility in density functional theory calculations of solids.

Publication ,  Journal Article
Lejaeghere, K; Bihlmayer, G; Björkman, T; Blaha, P; Blügel, S; Blum, V; Caliste, D; Castelli, IE; Clark, SJ; Dal Corso, A; de Gironcoli, S ...
Published in: Science (New York, N.Y.)
March 2016

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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Published In

Science (New York, N.Y.)

DOI

EISSN

1095-9203

ISSN

0036-8075

Publication Date

March 2016

Volume

351

Issue

6280

Start / End Page

aad3000

Related Subject Headings

  • General Science & Technology
 

Citation

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MLA
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Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., … Cottenier, S. (2016). Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.), 351(6280), aad3000. https://doi.org/10.1126/science.aad3000
Lejaeghere, Kurt, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damien Caliste, et al. “Reproducibility in density functional theory calculations of solids.Science (New York, N.Y.) 351, no. 6280 (March 2016): aad3000. https://doi.org/10.1126/science.aad3000.
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, et al. Reproducibility in density functional theory calculations of solids. Science (New York, NY). 2016 Mar;351(6280):aad3000.
Lejaeghere, Kurt, et al. “Reproducibility in density functional theory calculations of solids.Science (New York, N.Y.), vol. 351, no. 6280, Mar. 2016, p. aad3000. Epmc, doi:10.1126/science.aad3000.
Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dułak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Grånäs O, Gross EKU, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NAW, Iuşan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Küçükbenli E, Kvashnin YO, Locht ILM, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordström L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MIJ, 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 MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang G-X, Cottenier S. Reproducibility in density functional theory calculations of solids. Science (New York, NY). 2016 Mar;351(6280):aad3000.
Journal cover image

Published In

Science (New York, N.Y.)

DOI

EISSN

1095-9203

ISSN

0036-8075

Publication Date

March 2016

Volume

351

Issue

6280

Start / End Page

aad3000

Related Subject Headings

  • General Science & Technology