Reproducibility in density functional theory calculations of solids on ShortScience.org

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Reproducibility in density functional theory calculations of solids
K. Lejaeghere and G. Bihlmayer and T. Bjorkman and P. Blaha and S. Blugel and V. Blum and D. Caliste and I. E. Castelli and S. J. Clark and A. Dal Corso and S. de Gironcoli and T. Deutsch and J. K. Dewhurst and I. Di Marco and C. Draxl and M. Du ak and O. Eriksson and J. A. Flores-Livas and K. F. Garrity and L. Genovese et al.
Science - 2016 via Local CrossRef
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Summaries/Notes 1

[link] Summary by Anonymous 8 years ago

This paper focuses on density functional theory (DFT), a particularly popular quantum method for both academic and industrial applications. They devised a procedure to assess the precision of DFT methods. They 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.

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