Journal article
Reproducibility in density functional theory calculations of solids
Ghent University1
Max-Planck-Institut für Mikrostrukturphysik2
Uppsala University3
Humboldt University of Berlin4
Center for Atomic-scale Materials Design, Centers, Technical University of Denmark5
Department of Physics, Technical University of Denmark6
National Institute of Standards and Technology7
University of Udine8
Université catholique de Louvain9
University of Basel10
University of California at Davis11
Jülich Research Centre12
Rutgers University13
University of York14
Rutherford Appleton Laboratory15
French Alternative Energies and Atomic Energy Commission16
University of Oxford17
University of Vienna18
Technische Universität Dresden19
Leibniz Institute for Solid State and Materials Research Dresden20
The University of Tokyo21
Muséum national d'histoire naturelle22
Åbo Akademi University23
University of Cambridge24
University of London25
University of California at Santa Barbara26
University of Luxembourg27
Los Alamos National Laboratory28
Harbin Institute of Technology29
Vienna University of Technology30
Duke University31
Université Grenoble Alpes32
Swiss Federal Institute of Technology Lausanne33
Durham University34
National Research Council of Italy35
...and 25 moreThe widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We 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.
We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.
| Language: | English |
|---|---|
| Publisher: | American Association for the Advancement of Science |
| Year: | 2016 |
| Pages: | aad3000 |
| ISSN: | 10959203 and 00368075 |
| Types: | Journal article |
| DOI: | 10.1126/science.aad3000 |
