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Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere,Gustav Bihlmayer,Torbjörn Björkman,Peter Blaha,Stefan Blügel,Volker Blüm,Damien Caliste,Ivano E. Castelli,S. J. Clark,Andrea Dal Corso,Stefano de Gironcoli,Thierry Deutsch,J. K. Dewhurst,Igor Di Marco,Claudia Draxl,Marcin Dułak,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 Guļāns,François Gygi,D. R. Hamann,Phil Hasnip,N. A. W. Holzwarth,Diana Iuşan,Dominik B. Jochym,F. Jollet,Daniel Jones,Georg Kresse,Klaus Koepernik,Emine Küçükbenli,Yaroslav Kvashnin,Inka L. M. Locht,S. Lübeck,Martijn Marsman,Nicola Marzari,Ulrike Nitzsche,Lars Nordström,Taisuke Ozaki,Lorenzo Paulatto,Chris J. Pickard,Ward Poelmans,Matt Probert,Keith Refson,Manuel Richter,Gian‐Marco Rignanese,Santanu Saha,Matthias Scheffler,Martin Schlipf,K. Schwarz,Sangeeta Sharma,Francesca Tavazza,Patrik Thunström,Alexandre Tkatchenko,Marc Torrent,David Vanderbilt,Michiel J. van Setten,Véronique Van Speybroeck,J. M. Wills,Jonathan R. Yates,Guoxu Zhang,Stefaan Cottenier

Density functional theory

Formalism (music)

Pairwise comparison

2016

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.

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“Reproducibility in density functional theory calculations of solids” is a paper by Kurt Lejaeghere Gustav Bihlmayer Torbjörn Björkman Peter Blaha Stefan Blügel Volker Blüm Damien Caliste Ivano E. Castelli S. J. Clark Andrea Dal Corso Stefano de Gironcoli Thierry Deutsch J. K. Dewhurst Igor Di Marco Claudia Draxl Marcin Dułak 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 Guļāns François Gygi D. R. Hamann Phil Hasnip N. A. W. Holzwarth Diana Iuşan Dominik B. Jochym F. Jollet Daniel Jones Georg Kresse Klaus Koepernik Emine Küçükbenli Yaroslav Kvashnin Inka L. M. Locht S. Lübeck Martijn Marsman Nicola Marzari Ulrike Nitzsche Lars Nordström Taisuke Ozaki Lorenzo Paulatto Chris J. Pickard Ward Poelmans Matt Probert Keith Refson Manuel Richter Gian‐Marco Rignanese Santanu Saha Matthias Scheffler Martin Schlipf K. Schwarz Sangeeta Sharma Francesca Tavazza Patrik Thunström Alexandre Tkatchenko Marc Torrent David Vanderbilt Michiel J. van Setten Véronique Van Speybroeck J. M. Wills Jonathan R. Yates Guoxu Zhang Stefaan Cottenier published in 2016. It has an Open Access status of “bronze”. You can read and download a PDF Full Text of this paper here.