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Get Free AccessA 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 the equation of states for 71 elemental crystals from 15 different widely used DFT codes employing 40 different potentials (see the Perspective by Skylaris). Although there were variations in the calculated values, most recent codes and methods converged toward a single value, with errors comparable to those of experiment. Science , this issue p. 10.1126/science.aad3000 ; see also p. 1394
Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blüm, Damien Caliste, Ivano E. Castelli, Stewart 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, P. J. Hasnip, N. A. W. Holzwarth, Diana Iuşan, Dominik B. Jochym, F. Jollet, Daniel R. Jones, Kresse Georg, Klaus Koepernik, Emine Küçükbenli, Y. O. 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, Karlheinz Schwarz, S. 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 (2016). Reproducibility in density functional theory calculations of solids. Science, 351(6280), DOI: 10.1126/science.aad3000.
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Type
Article
Year
2016
Authors
69
Datasets
0
Total Files
0
Language
English
Journal
Science
DOI
10.1126/science.aad3000
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