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research article

Reproducibility in density functional theory calculations of solids

Lejaeghere, Kurt
•
Bihlmayer, Gustav
•
Bjoerkman, Torbjoern
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2016
Science

The 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.

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Type
research article
DOI
10.1126/science.aad3000
Web of Science ID

WOS:000372756200038

Author(s)
Lejaeghere, Kurt
Bihlmayer, Gustav
Bjoerkman, Torbjoern
Blaha, Peter
Bluegel, Stefan
Blum, Volker
Caliste, Damien
Castelli, Ivano E.
Clark, Stewart J.
Dal Corso, Andrea
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Date Issued

2016

Publisher

American Association for the Advancement of Science

Published in
Science
Volume

351

Issue

6280

Start page

1415

End page

U81

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
July 19, 2016
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/127395
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