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

Journal Articles Science Year : 2016

Reproducibility in density functional theory calculations of solids

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Kurt Lejaeghere

Function : Author

Center for molecular modeling

Gustav Bihlmayer

Function : Author

Torbjoern Bjoerkman

Function : Author

Peter Blaha

Function : Author

Institute of Materials Chemistry

Stefan Bluegel

Function : Author

Volker Blum

Function : Author

Damien Caliste

Function : Author

Laboratory of Atomistic Simulation

Ivano E. Castelli

Function : Author

Stewart J. Clark

Function : Author

Department of Physics [Durham]

Andrea Dal Corso

Function : Author

Stefano De Gironcoli

Function : Author

Thierry Deutsch

Function : Author
PersonId : 172269
IdHAL : thierry-deutsch
ORCID : 0000-0001-7503-3390
IdRef : 159660831

Laboratory of Atomistic Simulation

John Kay Dewhurst

Function : Author

Igor Di Marco

Function : Author

Claudia Draxl

Function : Author

Marcin Dulak

Function : Author

Olle Eriksson

Function : Author

Department of Physics and Astronomy [Uppsala]

Jose A. Flores-Livas

Function : Author

Max-Planck-Institut für Mikrostrukturphysik

Kevin F. Garrity

Function : Author

Luigi Genovese

Function : Author
PersonId : 1200704
IdHAL : luigi-genovese
ORCID : 0000-0003-1747-0247

Laboratory of Atomistic Simulation

Paolo Giannozzi

Function : Author

Università degli Studi di Udine - University of Udine [Italie]

Matteo Giantomassi

Function : Author

Stefan Goedecker

Function : Author

Université de Bâle = University of Basel = Basel Universität

Xavier Gonze

Function : Author

Institut de la matière condensée et des nanosciences / Institute of Condensed Matter and Nanosciences

Oscar Granaes

Function : Author

E. K. U. Gross

Function : Author

Andris Gulans

Function : Author

Francois Gygi

Function : Author

D. R. Hamann

Function : Author

Phil J. Hasnip

Function : Author

N. A. W. Holzwarth

Function : Author

Diana Iusan

Function : Author

Dominik B. Jochym

Function : Author

Francois Jollet

Function : Author

Daniel Jones

Function : Author

University of Oxford

Georg Kresse

Function : Author

Klaus Koepernik

Function : Author

Emine Kuecuekbenli

Function : Author

Yaroslav O. Kvashnin

Function : Author

Inka L. M. Locht

Function : Author

Sven Lubeck

Function : Author

Martijn Marsman

Function : Author

Nicola Marzari

Function : Author

Ecole Polytechnique Fédérale de Lausanne

Ulrike Nitzsche

Function : Author

Lars Nordstrom

Function : Author

Taisuke Ozaki

Function : Author

Lorenzo Paulatto

Function : Author

Institut de minéralogie, de physique des matériaux et de cosmochimie

Chris J. Pickard

Function : Author

Department of Materials Science and Metallurgy [Cambridge University]

Ward Poelmans

Function : Author

Matt I. J. Probert

Function : Author

Keith Refson

Function : Author

STFC Rutherford Appleton Laboratory

Manuel Richter

Function : Author

Gian-Marco Rignanese

Function : Author

Institut de la matière condensée et des nanosciences / Institute of Condensed Matter and Nanosciences

Santanu Saha

Function : Author

Matthias Scheffler

Function : Author

Martin Schlipf

Function : Author

Karlheinz Schwarz

Function : Author

Institute of Materials Chemistry

Sangeeta Sharma

Function : Author

Max-Planck-Institut für Mikrostrukturphysik

Francesca Tavazza

Function : Author

Patrik Thunstroem

Function : Author

Alexandre Tkatchenko

Function : Author

Marc Torrent

Function : Author

DAM Île-de-France

David Vanderbilt

Function : Author

Michiel J. Van Setten

Function : Author

Veronique van Speybroeck

Function : Author

Center for molecular modeling

John M. Wills

Function : Author

Jonathan R. Yates

Function : Author

University of Oxford

Guo-Xu Zhang

Function : Author

Stefaan Cottenier

Function : Author

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 Pseudopotentials 1st-Principles

Domains

Physics [physics]

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Lejaeghere et al 2016 Science.pdf (227.91 Ko)

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Luigi Genovese : Connect in order to contact the contributor

https://cea.hal.science/cea-01849842

Submitted on : Monday, July 22, 2024-3:18:38 PM

Last modification on : Wednesday, October 30, 2024-8:42:05 PM

Dates and versions

cea-01849842 , version 1 (22-07-2024)

Identifiers

HAL Id : cea-01849842 , version 1
DOI : 10.1126/science.aad3000

Cite

Kurt Lejaeghere, Gustav Bihlmayer, Torbjoern Bjoerkman, Peter Blaha, Stefan Bluegel, et al.. Reproducibility in density functional theory calculations of solids. Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩. ⟨cea-01849842⟩

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Reproducibility in density functional theory calculations of solids

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