Summaries from Science on ShortScience.org

Science

The major focus of the journal is publishing important original scientific research and research reviews, but Science also publishes science-related news, opinions on science policy and other matters of interest to scientists and others who are concerned with the wide implications of science and technology.

dx.doi.org
sci-hub
scholar.google.com

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
Keywords:

[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.