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Reproducibility in density functional theory calculations of solids.

Accepted version
Peer-reviewed

Repository DOI


Type

Article

Change log

Authors

Lejaeghere, Kurt 
Bihlmayer, Gustav 
Björkman, Torbjörn 
Blaha, Peter 
Blügel, Stefan 

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.

Description

Keywords

0104 Statistics, Clinical Research

Journal Title

Science

Conference Name

Journal ISSN

0036-8075
1095-9203

Volume Title

351

Publisher

American Association for the Advancement of Science (AAAS)
Sponsorship
Engineering and Physical Sciences Research Council (EP/J017639/1)
Engineering and Physical Sciences Research Council (EP/K014560/1)
European Commission Horizon 2020 (H2020) Research Infrastructures (RI) (676580)
The present research benefited from financial support from the Research Board of Ghent University (BOF), the Fond de la Recherche Scientifique de Belgique (FRS-FNRS) through PDR Grants T.0238.13-AIXPHO and T.1031.14-HiT4FiT, the Communauté française de Belgique through the BATTAB project (ARC 14/19-057), NSF Grant DMR-14-08838, the Swedish Research Council (VR), the Knut and Allic Wallenberg (KAW) foundation, the Fund for Scientific Research–Flanders (FWO) (project number G0E0116N) and the US Department of Energy through grant DOE-BES DE-SC0008938.. The work by N.A.W.H. was supported by NSF grant no. DMR-1105485. J.A.F.-L. acknowledges financial support from the EU’s 7th Framework Marie-Curie Scholarship Program within the “ExMaMa” Project (Project No. 329386). I.D.M., O.E., O.G., D.I., Y.O.K., I.L.M.L., and L.N. acknowledge support from eSSENCE. T.B. was supported by the Academy of Finland through Grant No. 263416 and the COMP Centre of Excellence. C.D., A.G., and S.L. acknowledge support from the DFG and the Einstein Foundation, Berlin. A.D.C., S.d.G. and E.K. acknowledge support from the Italian MIUR through PRIN 2010-11 (Registration number 20105ZZTSE 005). P.J.H., D.B.J. and M.I.J.P. are grateful for financial support by EPSRC under the UKCP Grant EP/K013564/1. C.J.P. and J.R.Y. acknowledge support from the Collaborative Computational Project for NMR Crystallography under EPSRC grant EP/J010510/1. W.P. acknowledges funding by FWO. D.J. is grateful for financial support by EPSRC under grant EP/J017639/1. S. Saha acknowledges the support from the Swiss National Science Foundation (SNF). G.-M.R. is thankful for personal financial support from FRS-FNRS. The work by I.E.C. and N.M. was supported by the NCCR MARVEL of the Swiss National Science Foundation. G.K. and P.B. acknowledge support by the Austrian Science Fund (FWF), Project SFB-F41 (ViCoM). S.C. acknowledges financial support from OCAS NV by an OCAS-endowed chair at Ghent University. Computational resources were provided by: for the Ghent University contributors, the Stevin Supercomputer Infrastructure at Ghent University, funded by Ghent University, the Hercules Foundation, and the Flemish Government (EWI Department); for the Université catholique de Louvain contributors, the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles, infrastructure funded by the Walloon Region under the grant agreement no. 1117545; the CISM/UCL supercomputing facilities and the Consortium des ́Équipements de Calcul Intensif en Fédération Wallonie-Bruxelles (CÉCI) funded by the FRS-FNRS under convention 2.5020.11; for the CASTEP calculations, the STFC Scientific Computing Department’s SCARF cluster; for the Basel University and EPFL contributors, the Swiss National Supercomputing Center (CSCS) in Lugano; for the RSPt contributors, Finland’s IT Centre for Science (CSC).