期刊
SCIENCE
卷 351, 期 6280, 页码 -出版社
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/science.aad3000
关键词
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资金
- Research Board of Ghent University
- Fond de la Recherche Scientifique de Belgique (FRS-FNRS) through Projet de Recherches (PDR) [T.0238.13-AIXPHO, T.1031.14-HiT4FiT]
- Communaute Francaise de Belgique through BATTAB project [ARC 14/19-057]
- U.S. NSF [DMR-14-08838, DMR-1105485]
- Swedish Research Council
- Knut and Alice Wallenberg Foundation [2013.0020, 2012.0031]
- Fund for Scientific Research-Flanders (FWO) [G0E0116N]
- U.S. Department of Energy [DOE-BES DE-SC0008938]
- European Union [329386, 676580]
- eSSENCE
- Academy of Finland [263416]
- COMP Centre of Excellence
- Deutsche Forschungsgemeinschaft (DFG)
- Einstein Foundation, Berlin
- Novel Materials Discovery (NOMAD) Laboratory, a European Center of Excellence
- Italian Ministry of Education, Universities, and Research (MIUR) through PRIN [20105ZZTSE_005]
- Engineering and Physical Sciences Research Council (EPSRC) under UK Car-Parrinello (UKCP) grant [EP/K013564/1]
- Collaborative Computational Project for NMR Crystallography under EPSRC grant [EP/J010510/1]
- FWO
- EPSRC [EP/J017639/1]
- Swiss National Science Foundation (SNSF)
- FRS-FNRS
- SNSF's National Centre of Competence in Research MARVEL
- Austrian Science Fund [SFB-F41]
- OCAS NV by an OCAS-endowed chair at Ghent University
- Ghent University
- Flemish Government (Economy, Science, and Innovation Department)
- Walloon Region [1117545]
- FRS-FNRS [2.5020.11]
- CASTEP by Biovia
- Engineering and Physical Sciences Research Council [EP/K013564/1, EP/M022501/1, EP/K014560/1, EP/K013750/2, EP/J010510/1, EP/K013750/1, EP/J017639/1, EP/F037481/1, EP/K013718/1] Funding Source: researchfish
- EPSRC [EP/J017639/1, EP/K013564/1, EP/K013750/1, EP/M022501/1, EP/K013718/1, EP/K014560/1, EP/F037481/1, EP/K013750/2, EP/J010510/1] Funding Source: UKRI
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1408838] Funding Source: National Science Foundation
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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