On the use of benchmarks for multiple properties

Bartolomeo Civalleri, Roberto Dovesi, Pascal Pernot, Davide Presti, Andreas Savin

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Benchmark calculations provide a large amount of information that can be very useful in assessing the performance of density functional approximations, and for choosing the one to use. In order to condense the information some indicators are provided. However, these indicators might be insufficient and a more careful analysis is needed, as shown by some examples from an existing data set for cubic crystals.

Original languageEnglish (US)
Article number20
JournalComputation
Volume4
Issue number2
DOIs
StatePublished - 2016

Bibliographical note

Publisher Copyright:
© 2016 by the authors; licensee MDPI, Basel, Switzerland. All rights reserved.

Keywords

  • Benchmarks
  • Density functional theory
  • Method selection
  • Uncertainty quantification

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