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Article Dans Une Revue Computation Année : 2016

On the Use of Benchmarks for Multiple Properties

Résumé

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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Dates et versions

hal-01415837 , version 1 (21-12-2023)

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Bartolomeo Civalleri, Roberto Dovesi, Pascal Pernot, Davide Presti, Andreas Savin. On the Use of Benchmarks for Multiple Properties. Computation, 2016, 4 (2), pp.20. ⟨10.3390/computation4020020⟩. ⟨hal-01415837⟩
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