Reproducibility in density functional theory calculations of solids

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…

• NS
  National Science Foundation

  Awards: DMR-14-08838, 1105485, 14-08838, DMR-1105485
• UD
  U.S. Department of Energy

  Awards: DOE-BES DE-SC0008938, SC0008938, DE-SC0008938
• DF
  Deutsche Forschungsgemeinschaft
• SN
  Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
• AO
  Academy of Finland

  Award: 263416
• AS
  Austrian Science Fund
• FD
  Fonds De La Recherche Scientifique - FNRS

  Awards: T.0238.13, HiT4FiT
• FW
  Fonds Wetenschappelijk Onderzoek

  Award: G0E0116N
• MD
  Ministero dell’Istruzione, dell’Università e della Ricerca
• KO
  Knut och Alice Wallenbergs Stiftelse

  Awards: 2013.002, 2012.0031
• V
  Vetenskapsrådet
• UG
  Universiteit Gent
• ES
  Einstein Stiftung Berlin
• VR
  Vlaamse regering
• EA
  Engineering and Physical Sciences Research Council

  Awards: EP/M022501/1, EP/K014560/1, EP/K013750/2, EP/K013750/1, EP/J010510/1, EP/J017639/1, EP/F037481/1, EP/J017639/1, EP/K013718/1, EP/J010510/1, EP/K013564/1, EP/K013564/1
• H2
  Horizon 2020

  Award: 676580
• DO
  Division of Materials Research

  Award: DMR-1105485