Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere; Gustav Bihlmayer; Torbjoern Bjoerkman; Peter Blaha; Stefan Bluegel; Volker Blum; Damien Caliste; Ivano E. Castelli; Stewart J. Clark; Andrea Dal Corso; Stefano de Gironcoli; Thierry Deutsch; John Kay Dewhurst; Igor Di Marco; Claudia Draxl; Marcin Dulak; Olle Eriksson; Jose A. Flores-Livas; Kevin F. Garrity; Luigi Genovese; Paolo Giannozzi; Matteo Giantomassi; Stefan Goedecker; Xavier Gonze; Oscar Granaes; E. K. U. Gross; Andris Gulans; Francois Gygi; D. R. Hamann; Phil J. Hasnip; N. A. W. Holzwarth; Diana Iusan; Dominik B. Jochym; Francois Jollet; Daniel Jones; Georg Kresse; Klaus Koepernik; Emine Kuecuekbenli; Yaroslav O. Kvashnin; Inka L. M. Locht; Sven Lubeck; Martijn Marsman; Nicola Marzari; Ulrike Nitzsche; Lars Nordstrom; Taisuke Ozaki; Lorenzo Paulatto; Chris J. Pickard; Ward Poelmans; Matt I. J. Probert; Keith Refson; Manuel Richter; Gian-Marco Rignanese; Santanu Saha; Matthias Scheffler; Martin Schlipf; Karlheinz Schwarz; Sangeeta Sharma; Francesca Tavazza; Patrik Thunstroem; Alexandre Tkatchenko; Marc Torrent; David Vanderbilt; Michiel J. van Setten; Veronique Van Speybroeck; John M. Wills; Jonathan R. Yates; Guo-Xu Zhang; Stefaan Cottenier

doi:10.1126/science.aad3000

Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere (Korresp. Autor*in)
, Gustav Bihlmayer
, Torbjoern Bjoerkman
, Peter Blaha
, Stefan Bluegel
, Volker Blum
, Damien Caliste
, Ivano E. Castelli
, Stewart J. Clark
, Andrea Dal Corso
, Stefano de Gironcoli
, Thierry Deutsch
, John Kay Dewhurst
, Igor Di Marco
, Claudia Draxl
, Marcin Dulak
, Olle Eriksson
, Jose A. Flores-Livas
, Kevin F. Garrity
, Luigi Genovese

Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Granaes, E. K. U. Gross, Andris Gulans, Francois Gygi, D. R. Hamann, Phil J. Hasnip, N. A. W. Holzwarth, Diana Iusan, Dominik B. Jochym, Francois Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine Kuecuekbenli, Yaroslav O. Kvashnin, Inka L. M. Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordstrom, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt I. J. Probert, Keith Refson, Manuel Richter, Gian-Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, Sangeeta Sharma, Francesca Tavazza, Patrik Thunstroem, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo-Xu Zhang, Stefaan Cottenier (Korresp. Autor*in)

Computergestützte Materialphysik

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

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.

Originalsprache	Englisch
Aufsatznummer	aad3000
Seiten (von - bis)	1415
Seitenumfang	7
Fachzeitschrift	Science
Jahrgang	351
Ausgabenummer	6280
DOIs	https://doi.org/10.1126/science.aad3000
Publikationsstatus	Veröffentlicht - 25 März 2016

ÖFOS 2012

103009 Festkörperphysik
103015 Kondensierte Materie
103025 Quantenmechanik
103036 Theoretische Physik

Zugriff auf Dokument

10.1126/science.aad3000

Andere Dateien und Links

Verknüpfung zur Publikation in Scopus

ViCoM II: Vienna Computational Materials Laboratory
Süss, D. (Co-Projektleiter*in), Kresse, G. (Projektleiter*in), Held, K. (Co-Projektleiter*in), Verstraete, F. (Co-Projektleiter*in), Burgdorfer, J. (Projektleiter*in), Mauser, N. (Co-Projektleiter*in), Blaha, P. (Co-Projektleiter*in), Mohn, P. (Co-Projektleiter*in), Podloucky, R. (Co-Projektleiter*in), Dellago, C. (Co-Projektleiter*in) & Resch, A. (Projektadministrator*in)
1/06/10 → 30/06/19
Projekt: Forschungsförderung

Zitationsweisen

Lejaeghere, K., Bihlmayer, G., Bjoerkman, T., Blaha, P., Bluegel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J. A., Garrity, K. F., ... Cottenier, S. (2016). Reproducibility in density functional theory calculations of solids. Science, 351(6280), 1415. Artikel aad3000. https://doi.org/10.1126/science.aad3000

@article{22789d087e3c4326bf43b7d7ac3d9565,

title = "Reproducibility in density functional theory calculations of solids",

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 = "GENERALIZED-GRADIENT APPROXIMATION, AUGMENTED-WAVE METHOD, REGULAR APPROXIMATIONS, PSEUDOPOTENTIALS, SILICON, STATE, 1ST-PRINCIPLES, CRYSTALS, SCIENCE, ENERGY",

author = "Kurt Lejaeghere and Gustav Bihlmayer and Torbjoern Bjoerkman and Peter Blaha and Stefan Bluegel and Volker Blum and Damien Caliste and Castelli, \{Ivano E.\} and Clark, \{Stewart J.\} and \{Dal Corso\}, Andrea and \{de Gironcoli\}, Stefano and Thierry Deutsch and Dewhurst, \{John Kay\} and \{Di Marco\}, Igor and Claudia Draxl and Marcin Dulak and Olle Eriksson and Flores-Livas, \{Jose A.\} and Garrity, \{Kevin F.\} and Luigi Genovese and Paolo Giannozzi and Matteo Giantomassi and Stefan Goedecker and Xavier Gonze and Oscar Granaes and Gross, \{E. K. U.\} and Andris Gulans and Francois Gygi and Hamann, \{D. R.\} and Hasnip, \{Phil J.\} and Holzwarth, \{N. A. W.\} and Diana Iusan and Jochym, \{Dominik B.\} and Francois Jollet and Daniel Jones and Georg Kresse and Klaus Koepernik and Emine Kuecuekbenli and Kvashnin, \{Yaroslav O.\} and Locht, \{Inka L. M.\} and Sven Lubeck and Martijn Marsman and Nicola Marzari and Ulrike Nitzsche and Lars Nordstrom and Taisuke Ozaki and Lorenzo Paulatto and Pickard, \{Chris J.\} and Ward Poelmans and Probert, \{Matt I. J.\} and Keith Refson and Manuel Richter and Gian-Marco Rignanese and Santanu Saha and Matthias Scheffler and Martin Schlipf and Karlheinz Schwarz and Sangeeta Sharma and Francesca Tavazza and Patrik Thunstroem and Alexandre Tkatchenko and Marc Torrent and David Vanderbilt and \{van Setten\}, \{Michiel J.\} and \{Van Speybroeck\}, Veronique and Wills, \{John M.\} and Yates, \{Jonathan R.\} and Guo-Xu Zhang and Stefaan Cottenier",

note = "Funding Information: ACKNOWLEDGMENTS: This research benefited from financial support from the Research Board of Ghent University; the Fond de la Recherche Scientifique de Belgique (FRS-FNRS), through Projet de Recherches (PDR) grants T.0238.13-AIXPHO and T.1031.14-HiT4FiT; the Communaut{\'e} Fran{\c c}aise de Belgique, through the BATTAB project (grant ARC 14/19-057); the U.S. NSF (grant DMR-14-08838); the Swedish Research Council; the Knut and Alice Wallenberg Foundation (grants 2013.0020 and 2012.0031); the Fund for Scientific Research-Flanders (FWO) (project no. G0E0116N); and the U.S. Department of Energy (grant DOE-BES DE-SC0008938). N.A.W.H. was supported by U.S. NSF grant DMR-1105485. J.A.F.-L. acknowledges financial support from the European Union'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 (grant 263416) and the COMP Centre of Excellence. C.D., A.G., and S.L. acknowledge support from the Deutsche Forschungsgemeinschaft (DFG) and the Einstein Foundation, Berlin. M.Sche. and C.D. received funding from the European Union's Horizon 2020 research and innovation program under grant agreement no. 676580 with The Novel Materials Discovery (NOMAD) Laboratory, a European Center of Excellence. A.D.C., S.d.G., and E.K. acknowledge support from the Italian Ministry of Education, Universities, and Research (MIUR) through PRIN (Projects of National Interest) 2010-2011 (registration no. 20105ZZTSE-005). P.J.H., D.B.J., and M.I.J.P. are grateful for financial support by the Engineering and Physical Sciences Research Council (EPSRC) under UK Car-Parrinello (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.Sa. acknowledges support from the Swiss National Science Foundation (SNSF). 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 SNSF's National Centre of Competence in Research MARVEL. G.K. and P.B. acknowledge support by the Austrian Science Fund, project SFB-F41 (ViCoM). S.C. acknowledges financial support from OCAS NV by an OCASendowed chair at Ghent University. Computational resources were as follows: The Ghent University contributors used the Stevin Supercomputer Infrastructure at Ghent University, which is funded by Ghent University, FWO, and the Flemish Government (Economy, Science, and Innovation Department). The Universit{\'e} Catholique de Louvain contributors used the Tier-1 supercomputer of the F{\'e}d{\'e}ration Wallonie-Bruxelles (funded by the Walloon Region under grant agreement no. 1117545), the Centre de Calcul Intensif et de Stockage de Masse-Universit{\'e} Catholique de Louvain supercomputing facilities, and the Consortium des {\'E}quipements de Calcul Intensif en F{\'e}d{\'e}ration Wallonie-Bruxelles (C{\'E}CI) (funded by the FRS-FNRS under convention 2.5020.11). The Science and Technology Facilities Council, Scientific Computing Department's SCARF (Scientific Computing Application Resource for Facilities) cluster was used for the CASTEP calculations. The Basel University and {\'E}cole Polytechnique F{\'e}d{\'e}rale de Lausanne contributors used the Swiss National Supercomputing Center in Lugano. Finland's IT Centre for Science was used for the RSPt calculations. K.L. and F.T. thank C. Becker for instructive discussions on the comparison of atomic-scale simulations. K.L. and S.C. thank W. Dewitte for drafting the summary figure. S.J.C., P.J.H., C.J.P., M.I.J.P., K.R., and J.R.Y. declare the receipt of income from commercial sales of CASTEP by Biovia. N.M. and M.Sche. are members of the Board of Trustees of the Psi-k Electronic Structure Network. P.G. is director of the Quantum ESPRESSO Foundation, and N.M. is a representative member. X.G., D.R.H., M.T., D.C., F.J., and G.-M.R. are members of the Advisory Board of ABINIT, an organization that develops and publishes open-source software related to this article. Commercial software is identified to specify procedures. Such identification does not imply recommendation by the National Institute of Standards and Technology. Atomic Simulation Environment scripts (46) for several of the codes are available online (48). All data are listed in tables S3 to S42.",

year = "2016",

month = mar,

day = "25",

doi = "10.1126/science.aad3000",

language = "English",

volume = "351",

pages = "1415",

journal = "Science",

issn = "0036-8075",

publisher = "AMER ASSOC ADVANCEMENT SCIENCE",

number = "6280",

}

Lejaeghere, K, Bihlmayer, G, Bjoerkman, T, Blaha, P, Bluegel, S, Blum, V, Caliste, D, Castelli, IE, Clark, SJ, Dal Corso, A, de Gironcoli, S, Deutsch, T, Dewhurst, JK, Di Marco, I, Draxl, C, Dulak, M, Eriksson, O, Flores-Livas, JA, Garrity, KF, Genovese, L, Giannozzi, P, Giantomassi, M, Goedecker, S, Gonze, X, Granaes, O, Gross, EKU, Gulans, A, Gygi, F, Hamann, DR, Hasnip, PJ, Holzwarth, NAW, Iusan, D, Jochym, DB, Jollet, F, Jones, D, Kresse, G, Koepernik, K, Kuecuekbenli, E, Kvashnin, YO, Locht, ILM, Lubeck, S, Marsman, M, Marzari, N, Nitzsche, U, Nordstrom, 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, Thunstroem, P, Tkatchenko, A, Torrent, M, Vanderbilt, D, van Setten, MJ, Van Speybroeck, V, Wills, JM, Yates, JR, Zhang, G-X & Cottenier, S 2016, 'Reproducibility in density functional theory calculations of solids', Science, Jg. 351, Nr. 6280, aad3000, S. 1415. https://doi.org/10.1126/science.aad3000

TY - JOUR

T1 - Reproducibility in density functional theory calculations of solids

AU - Lejaeghere, Kurt

AU - Bihlmayer, Gustav

AU - Bjoerkman, Torbjoern

AU - Blaha, Peter

AU - Bluegel, Stefan

AU - Blum, Volker

AU - Caliste, Damien

AU - Castelli, Ivano E.

AU - Clark, Stewart J.

AU - Dal Corso, Andrea

AU - de Gironcoli, Stefano

AU - Deutsch, Thierry

AU - Dewhurst, John Kay

AU - Di Marco, Igor

AU - Draxl, Claudia

AU - Dulak, Marcin

AU - Eriksson, Olle

AU - Flores-Livas, Jose A.

AU - Garrity, Kevin F.

AU - Genovese, Luigi

AU - Giannozzi, Paolo

AU - Giantomassi, Matteo

AU - Goedecker, Stefan

AU - Gonze, Xavier

AU - Granaes, Oscar

AU - Gross, E. K. U.

AU - Gulans, Andris

AU - Gygi, Francois

AU - Hamann, D. R.

AU - Hasnip, Phil J.

AU - Holzwarth, N. A. W.

AU - Iusan, Diana

AU - Jochym, Dominik B.

AU - Jollet, Francois

AU - Jones, Daniel

AU - Kresse, Georg

AU - Koepernik, Klaus

AU - Kuecuekbenli, Emine

AU - Kvashnin, Yaroslav O.

AU - Locht, Inka L. M.

AU - Lubeck, Sven

AU - Marsman, Martijn

AU - Marzari, Nicola

AU - Nitzsche, Ulrike

AU - Nordstrom, Lars

AU - Ozaki, Taisuke

AU - Paulatto, Lorenzo

AU - Pickard, Chris J.

AU - Poelmans, Ward

AU - Probert, Matt I. J.

AU - Refson, Keith

AU - Richter, Manuel

AU - Rignanese, Gian-Marco

AU - Saha, Santanu

AU - Scheffler, Matthias

AU - Schlipf, Martin

AU - Schwarz, Karlheinz

AU - Sharma, Sangeeta

AU - Tavazza, Francesca

AU - Thunstroem, Patrik

AU - Tkatchenko, Alexandre

AU - Torrent, Marc

AU - Vanderbilt, David

AU - van Setten, Michiel J.

AU - Van Speybroeck, Veronique

AU - Wills, John M.

AU - Yates, Jonathan R.

AU - Zhang, Guo-Xu

AU - Cottenier, Stefaan

N1 - Funding Information: ACKNOWLEDGMENTS: This research benefited from financial support from the Research Board of Ghent University; the Fond de la Recherche Scientifique de Belgique (FRS-FNRS), through Projet de Recherches (PDR) grants T.0238.13-AIXPHO and T.1031.14-HiT4FiT; the Communauté Française de Belgique, through the BATTAB project (grant ARC 14/19-057); the U.S. NSF (grant DMR-14-08838); the Swedish Research Council; the Knut and Alice Wallenberg Foundation (grants 2013.0020 and 2012.0031); the Fund for Scientific Research-Flanders (FWO) (project no. G0E0116N); and the U.S. Department of Energy (grant DOE-BES DE-SC0008938). N.A.W.H. was supported by U.S. NSF grant DMR-1105485. J.A.F.-L. acknowledges financial support from the European Union'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 (grant 263416) and the COMP Centre of Excellence. C.D., A.G., and S.L. acknowledge support from the Deutsche Forschungsgemeinschaft (DFG) and the Einstein Foundation, Berlin. M.Sche. and C.D. received funding from the European Union's Horizon 2020 research and innovation program under grant agreement no. 676580 with The Novel Materials Discovery (NOMAD) Laboratory, a European Center of Excellence. A.D.C., S.d.G., and E.K. acknowledge support from the Italian Ministry of Education, Universities, and Research (MIUR) through PRIN (Projects of National Interest) 2010-2011 (registration no. 20105ZZTSE-005). P.J.H., D.B.J., and M.I.J.P. are grateful for financial support by the Engineering and Physical Sciences Research Council (EPSRC) under UK Car-Parrinello (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.Sa. acknowledges support from the Swiss National Science Foundation (SNSF). 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 SNSF's National Centre of Competence in Research MARVEL. G.K. and P.B. acknowledge support by the Austrian Science Fund, project SFB-F41 (ViCoM). S.C. acknowledges financial support from OCAS NV by an OCASendowed chair at Ghent University. Computational resources were as follows: The Ghent University contributors used the Stevin Supercomputer Infrastructure at Ghent University, which is funded by Ghent University, FWO, and the Flemish Government (Economy, Science, and Innovation Department). The Université Catholique de Louvain contributors used the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles (funded by the Walloon Region under grant agreement no. 1117545), the Centre de Calcul Intensif et de Stockage de Masse-Université Catholique de Louvain 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). The Science and Technology Facilities Council, Scientific Computing Department's SCARF (Scientific Computing Application Resource for Facilities) cluster was used for the CASTEP calculations. The Basel University and École Polytechnique Fédérale de Lausanne contributors used the Swiss National Supercomputing Center in Lugano. Finland's IT Centre for Science was used for the RSPt calculations. K.L. and F.T. thank C. Becker for instructive discussions on the comparison of atomic-scale simulations. K.L. and S.C. thank W. Dewitte for drafting the summary figure. S.J.C., P.J.H., C.J.P., M.I.J.P., K.R., and J.R.Y. declare the receipt of income from commercial sales of CASTEP by Biovia. N.M. and M.Sche. are members of the Board of Trustees of the Psi-k Electronic Structure Network. P.G. is director of the Quantum ESPRESSO Foundation, and N.M. is a representative member. X.G., D.R.H., M.T., D.C., F.J., and G.-M.R. are members of the Advisory Board of ABINIT, an organization that develops and publishes open-source software related to this article. Commercial software is identified to specify procedures. Such identification does not imply recommendation by the National Institute of Standards and Technology. Atomic Simulation Environment scripts (46) for several of the codes are available online (48). All data are listed in tables S3 to S42.

PY - 2016/3/25

Y1 - 2016/3/25

N2 - 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.

AB - 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.

KW - GENERALIZED-GRADIENT APPROXIMATION

KW - AUGMENTED-WAVE METHOD

KW - REGULAR APPROXIMATIONS

KW - PSEUDOPOTENTIALS

KW - SILICON

KW - STATE

KW - 1ST-PRINCIPLES

KW - CRYSTALS

KW - SCIENCE

KW - ENERGY

UR - https://www.scopus.com/pages/publications/84962221807

U2 - 10.1126/science.aad3000

DO - 10.1126/science.aad3000

M3 - Article

SN - 0036-8075

VL - 351

SP - 1415

JO - Science

JF - Science

IS - 6280

M1 - aad3000

ER -

Reproducibility in density functional theory calculations of solids

Abstract

ÖFOS 2012

Zugriff auf Dokument

Andere Dateien und Links

Fingerprint

Projekte

ViCoM II: Vienna Computational Materials Laboratory

Zitationsweisen