Computation (Apr 2016)

On the Use of Benchmarks for Multiple Properties

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

DOI
https://doi.org/10.3390/computation4020020
Journal volume & issue
Vol. 4, no. 2
p. 20

Abstract

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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.

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