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Reproducibility in density functional theory calculations of solids

(2016) SCIENCE. 351(6280). p.1415-U81
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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.
Keywords
REGULAR APPROXIMATIONS, AUGMENTED-WAVE METHOD, GENERALIZED-GRADIENT APPROXIMATION, PSEUDOPOTENTIALS, SILICON, STATE, 1ST-PRINCIPLES, CRYSTALS, SCIENCE, ENERGY

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Citation

Please use this url to cite or link to this publication:

Chicago
Lejaeghere, Kurt, G Bihlmayer, T Bjorkman, P Blaha, S Blugel, V Blum, D Caliste, et al. 2016. “Reproducibility in Density Functional Theory Calculations of Solids.” Science 351 (6280): 1415–U81.
APA
Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., et al. (2016). Reproducibility in density functional theory calculations of solids. SCIENCE, 351(6280), 1415–U81.
Vancouver
1.
Lejaeghere K, Bihlmayer G, Bjorkman T, Blaha P, Blugel S, Blum V, et al. Reproducibility in density functional theory calculations of solids. SCIENCE. WASHINGTON: AMER ASSOC ADVANCEMENT SCIENCE; 2016;351(6280):1415–U81.
MLA
Lejaeghere, Kurt, G Bihlmayer, T Bjorkman, et al. “Reproducibility in Density Functional Theory Calculations of Solids.” SCIENCE 351.6280 (2016): 1415–U81. Print.
@article{7191263,
  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.},
  author       = {Lejaeghere, Kurt and Bihlmayer, G and Bjorkman, T and Blaha, P and Blugel, S and Blum, V and Caliste, D and Castelli, IE and Clark, SJ and Dal Corso, A and de Gironcoli, S and Deutsch, T and Dewhurst, JK and Di Marco, I and Draxl, C and Dulak, M and Eriksson, O and Flores-Livas, JA and Garrity, KF and Genovese, L and Giannozzi, P and Giantomassi, M and Goedecker, S and Gonze, X and Granas, O and Gross, EKU and Gulans, A and Gygi, F and Hamann, DR and Hasnip, PJ and Holzwarth, NAW and Iusan, D and Jochym, DB and Jollet, F and Jones, D and Kresse, G and Koepernik, K and Kucukbenli, E and Kvashnin, YO and Locht, ILM and Lubeck, S and Marsman, M and Marzari, N and Nitzsche, U and Nordstrom, L and Ozaki, T and Paulatto, L and Pickard, CJ and Poelmans, Ward and Probert, MIJ and Refson, K and Richter, M and Rignanese, GM and Saha, S and Scheffler, M and Schlipf, M and Schwarz, K and Sharma, S and Tavazza, F and Thunstrom, P and Tkatchenko, A and Torrent, M and Vanderbilt, D and van Setten, MJ and Van Speybroeck, Veronique and Wills, JM and Yates, JR and Zhang, GX and Cottenier, Stefaan},
  issn         = {0036-8075},
  journal      = {SCIENCE},
  language     = {eng},
  number       = {6280},
  pages        = {1415--U81},
  publisher    = {AMER ASSOC ADVANCEMENT SCIENCE},
  title        = {Reproducibility in density functional theory calculations of solids},
  url          = {http://dx.doi.org/10.1126/science.aad3000},
  volume       = {351},
  year         = {2016},
}

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