Reproducibility in density functional theory calculations of solids

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

doi:10.1126/science.aad3000

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Reproducibility in density functional theory calculations of solids

Shared by NobleBlocks on Mar 25, 2016 • 12:00 AM UTC

Authors:

Kurt Lejaeghere

Gustav Bihlmayer

Torbjörn Björkman

Abstract

A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation. Lejaeghere et al. compared the calculated values for th...

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