Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere; Gustav Bihlmayer; Torbjörn Björkman; Peter Blaha; Stefan Blügel; Volker Blum; Damien Caliste; Ivano Eligio Castelli; Stewart J. Clark; Andrea Dal Corso; Stefano de Gironcoli; Thierry Deutsch; John Kay Dewhurst; Igor Di Marco; Claudia Draxl; Marcin Dulak; Olle Eriksson; José A. Flores-Livas; Kevin F. Garrity; Luigi Genovese; Paolo Giannozzi; Matteo Giantomassi; Stefan Goedecker; Xavier Gonze; Oscar Grånäs; E. K. U. Gross; Andris Gulans; François Gygi; D. R. Hamann; Phil J. Hasnip; N. A. W. Holzwarth; Diana Iuşan; Dominik B. Jochym; François Jollet; Daniel Jones; Georg Kresse; Klaus Koepernik; Emine Küçükbenli; Yaroslav O. Kvashnin; Inka L. M. Locht; Sven Lubeck; Martijn Marsman; Nicola Marzari; Ulrike Nitzsche; Lars Nordström; 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 Thunström; 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, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damien Caliste, Ivano Eligio Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dulak, Olle Eriksson, José A. Flores-Livas, Kevin F. Garrity, Luigi GenovesePaolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Grånäs, E. K. U. Gross, Andris Gulans, François Gygi, D. R. Hamann, Phil J. Hasnip, N. A. W. Holzwarth, Diana Iuşan, Dominik B. Jochym, François Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine Küçükbenli, Yaroslav O. Kvashnin, Inka L. M. Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordström, 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 Thunström, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo-Xu Zhang, Stefaan Cottenier

Department of Physics

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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.

Original language	English
Journal	Science (New York, N.Y.)
Volume	351
Issue number	6280
Pages (from-to)	aad3000
ISSN	0036-8075
DOIs	https://doi.org/10.1126/science.aad3000
Publication status	Published - 2016

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Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, 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 (New York, N.Y.), 351(6280), aad3000. https://doi.org/10.1126/science.aad3000

@article{c2499ad74b514275a0e5a42366adec90,

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.",

author = "Kurt Lejaeghere and Gustav Bihlmayer and Torbj{\"o}rn Bj{\"o}rkman and Peter Blaha and Stefan Bl{\"u}gel and Volker Blum and Damien Caliste and Castelli, {Ivano Eligio} 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, {Jos{\'e} A.} and Garrity, {Kevin F.} and Luigi Genovese and Paolo Giannozzi and Matteo Giantomassi and Stefan Goedecker and Xavier Gonze and Oscar Gr{\aa}n{\"a}s and Gross, {E. K. U.} and Andris Gulans and Fran{\c c}ois Gygi and Hamann, {D. R.} and Hasnip, {Phil J.} and Holzwarth, {N. A. W.} and Diana Iu{\c s}an and Jochym, {Dominik B.} and Fran{\c c}ois Jollet and Daniel Jones and Georg Kresse and Klaus Koepernik and Emine K{\"u}{\c c}{\"u}kbenli and Kvashnin, {Yaroslav O.} and Locht, {Inka L. M.} and Sven Lubeck and Martijn Marsman and Nicola Marzari and Ulrike Nitzsche and Lars Nordstr{\"o}m 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 Thunstr{\"o}m 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",

year = "2016",

doi = "10.1126/science.aad3000",

language = "English",

volume = "351",

pages = "aad3000",

journal = "Science (New York, N.Y.)",

issn = "0036-8075",

publisher = "American Association for the Advancement of Science",

number = "6280",

}

Lejaeghere, K, Bihlmayer, G, Björkman, T, Blaha, P, Blügel, 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, Grånäs, O, Gross, EKU, Gulans, A, Gygi, F, Hamann, DR, Hasnip, PJ, Holzwarth, NAW, Iuşan, D, Jochym, DB, Jollet, F, Jones, D, Kresse, G, Koepernik, K, Küçükbenli, E, Kvashnin, YO, Locht, ILM, Lubeck, S, Marsman, M, Marzari, N, Nitzsche, U, Nordström, 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, Thunström, 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 (New York, N.Y.), vol. 351, no. 6280, pp. aad3000. 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 - Björkman, Torbjörn

AU - Blaha, Peter

AU - Blügel, Stefan

AU - Blum, Volker

AU - Caliste, Damien

AU - Castelli, Ivano Eligio

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, José A.

AU - Garrity, Kevin F.

AU - Genovese, Luigi

AU - Giannozzi, Paolo

AU - Giantomassi, Matteo

AU - Goedecker, Stefan

AU - Gonze, Xavier

AU - Grånäs, Oscar

AU - Gross, E. K. U.

AU - Gulans, Andris

AU - Gygi, François

AU - Hamann, D. R.

AU - Hasnip, Phil J.

AU - Holzwarth, N. A. W.

AU - Iuşan, Diana

AU - Jochym, Dominik B.

AU - Jollet, François

AU - Jones, Daniel

AU - Kresse, Georg

AU - Koepernik, Klaus

AU - Küçükbenli, Emine

AU - Kvashnin, Yaroslav O.

AU - Locht, Inka L. M.

AU - Lubeck, Sven

AU - Marsman, Martijn

AU - Marzari, Nicola

AU - Nitzsche, Ulrike

AU - Nordström, 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 - Thunström, 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

PY - 2016

Y1 - 2016

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.

U2 - 10.1126/science.aad3000

DO - 10.1126/science.aad3000

M3 - Journal article

C2 - 27013736

SN - 0036-8075

VL - 351

SP - aad3000

JO - Science (New York, N.Y.)

JF - Science (New York, N.Y.)

IS - 6280

ER -

Reproducibility in density functional theory calculations of solids

Abstract

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