Reproducibility in density functional theory calculations of solids

• DOI: 10.1126/science.aad3000
• Publication Date: 2016-03-24T18:24:50Z
• Authors: Kurt Lejaeghere; Gustav Bihlmayer; Torbjörn Björkman; Peter Blaha; Stefan Blügel; 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 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 Gulans; François Gygi; D. R. Hamann; Phil J. Hasnip; N. A. W. Holzwarth; Diana Iuşan; Dominik B. Jochym; François Jollet; Daniel Jones; Georg Kresse; Klaus Koepernik; Emine Küçükbenli; Yaroslav O. Kvashnin; Inka L. M. Locht; Sven Lubeck; Martijn Marsman; Nicola Marzari; Ulrike Nitzsche; Lars Nordström; 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 Thunström; Alexandre Tkatchenko; Marc Torrent; David Vanderbilt; Michiel J. van Se...; Veronique Van Spe...; John M. Wills; Jonathan R. Yates; Guo-Xu Zhang; Stefaan Cottenier
• Keywords: 103015 Kondensierte Materie; REGULAR APPROXIMATIONS; 103025 Quantenmechanik; Theory of Condensed Matter; DFT; first principles; delta test; Augmented-Wave Method; Materialkemi; generalized-gradient approximation; augmented-wave method; regular approximations; pseudopotentials; silicon; state; 1st-principles; crystals; science; energy; 530; AUGMENTED-WAVE METHOD; DFT; 01 natural sciences; 1st-Principles; [PHYS] Physics [physics]; ENERGY; 103015 Condensed matter; Clinical Research; 0103 physical sciences; Materials Chemistry; SILICON; Pseudopotentials; 103009 Solid state physics; GENERALIZED-GRADIENT APPROXIMATION; [PHYS]Physics [physics]; 103009 Festkörperphysik; validation; Multidisciplinary; 000; 1ST-PRINCIPLES; ta114; PSEUDOPOTENTIALS; 0104 Statistics; 103036 Theoretische Physik; 500; SCIENCE; Condensed Matter Physics; 541; STATE; CRYSTALS; 103036 Theoretical physics; Physics and Astronomy; Generalized-Gradient Approximation; numerical simulation; 103025 Quantum mechanics; Den kondenserade materiens fysik

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 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