Reproducibility in density functional theory calculations of solids

Matthew Ian James Probert; Philip James Hasnip; Kurt Lejaeghere; Gustav Bihlmayer; Torbjorn Bjorkman; Peter Blaha; Volker Blum; Damien Caliste; Ivano E. Castelli; Andrea Dal Corso; Stefano de Gironcoli; Thierry Deutsch; Stewart J. Clark; John Kay Dewhurst; Igor Di Marco; Claudia Draxl; Marcin Du ak; Olle Eriksson; Jose A. Flores-Livas; Kevin F. Garrity; Luigi Genovese; Paolo Giannozzi; Matteo Giantomassi; Matteo Giantomassi; Stefan Goedecker; Xavier Gonze; Oscar Granas; E. K. U. Gross; Andris Gulans; Francois Gygi; D. R. Hamann; N. A. W. Holzwarth; Diana Iusan; Dominik B. Jochym; Francois Jollet; Daniel Jones; Georg Kresse; Klaus Koepernik; Emine Kucukbenli; Yaroslav O. Kvshnin; 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 Thunstrom; Alexandre Tkatchenko; Marc Torrent; David Vanderbilt; Michiel J. van Setten; Veronique Van Speybroeck; John M. Wills; Jonathan R. Yates; Guo-Xu Zhang; Stefan Cottenier

doi:10.1126/science.aad3000

Reproducibility in density functional theory calculations of solids

Matthew Ian James Probert, Philip James Hasnip, Kurt Lejaeghere, Gustav Bihlmayer, Torbjorn Bjorkman, Peter Blaha, Volker Blum, Damien Caliste, Ivano E. Castelli, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, Stewart J. Clark, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Du ak, Olle Eriksson, Jose A. Flores-Livas, Kevin F. GarrityLuigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Granas, E. K. U. Gross, Andris Gulans, Francois Gygi, D. R. Hamann, N. A. W. Holzwarth, Diana Iusan, Dominik B. Jochym, Francois Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine Kucukbenli, Yaroslav O. Kvshnin, 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 Thunstrom, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo-Xu Zhang, Stefan Cottenier

Physics

Research output: Contribution to journal › Article › peer-review

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
Article number	aad3000
Number of pages	7
Journal	Science
Volume	351
Issue number	6280
DOIs	https://doi.org/10.1126/science.aad3000 https://doi.org/10.1126/science.aad3000
Publication status	Published - 25 Mar 2016

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Philip James Hasnip
- phil.hasnipyork.acuk
- Physics - Research Software Engineer
Person: Research

Support for the UKCP Consortium
Probert, M.
EPSRC
1/01/13 → 31/12/16
Project: Research project (funded) › Research

Cite this

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

@article{19492d1b01f34122b044f63b2cdc90c5,

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 = "Probert, {Matthew Ian James} and Hasnip, {Philip James} and Kurt Lejaeghere and Gustav Bihlmayer and Torbjorn Bjorkman and Peter Blaha and Volker Blum and Damien Caliste and Castelli, {Ivano E.} and {Dal Corso}, Andrea and {de Gironcoli}, Stefano and Thierry Deutsch and Clark, {Stewart J.} and Dewhurst, {John Kay} and {Di Marco}, Igor and Claudia Draxl and {Du ak}, Marcin and Olle Eriksson and Flores-Livas, {Jose A.} and Garrity, {Kevin F.} and Luigi Genovese and Paolo Giannozzi and Matteo Giantomassi and Matteo Giantomassi and Stefan Goedecker and Xavier Gonze and Oscar Granas and Gross, {E. K. U.} and Andris Gulans and Francois Gygi and Hamann, {D. R.} 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 Kucukbenli and Kvshnin, {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 Thunstrom and Alexandre Tkatchenko and Marc Torrent and David Vanderbilt and {van Setten}, {Michiel J.} and {Van Speybroeck}, Veronique and {M. Wills}, John and Yates, {Jonathan R.} and Guo-Xu Zhang and Stefan Cottenier",

year = "2016",

month = mar,

day = "25",

doi = "10.1126/science.aad3000",

language = "English",

volume = "351",

journal = "Science",

issn = "0036-8075",

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

number = "6280",

}

Probert, MIJ , Hasnip, PJ, Lejaeghere, K, Bihlmayer, G, Bjorkman, T, Blaha, P, Blum, V, Caliste, D, Castelli, IE, Dal Corso, A, de Gironcoli, S, Deutsch, T, Clark, SJ, Dewhurst, JK, Di Marco, I, Draxl, C, Du ak, M, Eriksson, O, Flores-Livas, JA, Garrity, KF, Genovese, L, Giannozzi, P, Giantomassi, M, Giantomassi, M, Goedecker, S, Gonze, X, Granas, O, Gross, EKU, Gulans, A, Gygi, F, Hamann, DR, Holzwarth, NAW, Iusan, D, Jochym, DB, Jollet, F, Jones, D, Kresse, G, Koepernik, K, Kucukbenli, E, Kvshnin, 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, Thunstrom, P, Tkatchenko, A, Torrent, M, Vanderbilt, D, van Setten, MJ, Van Speybroeck, V, M. Wills, J, Yates, JR, Zhang, G-X & Cottenier, S 2016, 'Reproducibility in density functional theory calculations of solids', Science, vol. 351, no. 6280, aad3000. https://doi.org/10.1126/science.aad3000, https://doi.org/10.1126/science.aad3000

TY - JOUR

T1 - Reproducibility in density functional theory calculations of solids

AU - Probert, Matthew Ian James

AU - Hasnip, Philip James

AU - Lejaeghere, Kurt

AU - Bihlmayer, Gustav

AU - Bjorkman, Torbjorn

AU - Blaha, Peter

AU - Blum, Volker

AU - Caliste, Damien

AU - Castelli, Ivano E.

AU - Dal Corso, Andrea

AU - de Gironcoli, Stefano

AU - Deutsch, Thierry

AU - Clark, Stewart J.

AU - Dewhurst, John Kay

AU - Di Marco, Igor

AU - Draxl, Claudia

AU - Du ak, 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 - Granas, Oscar

AU - Gross, E. K. U.

AU - Gulans, Andris

AU - Gygi, Francois

AU - Hamann, D. R.

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 - Kucukbenli, Emine

AU - Kvshnin, 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 - Thunstrom, Patrik

AU - Tkatchenko, Alexandre

AU - Torrent, Marc

AU - Vanderbilt, David

AU - van Setten, Michiel J.

AU - Van Speybroeck, Veronique

AU - M. Wills, John

AU - Yates, Jonathan R.

AU - Zhang, Guo-Xu

AU - Cottenier, Stefan

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.

U2 - 10.1126/science.aad3000

DO - 10.1126/science.aad3000

M3 - Article

SN - 0036-8075

VL - 351

JO - Science

JF - Science

IS - 6280

M1 - aad3000

ER -

Reproducibility in density functional theory calculations of solids

Abstract

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Philip James Hasnip

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Support for the UKCP Consortium

Cite this