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Computation 2016, 4(2), 20; doi:10.3390/computation4020020

On the Use of Benchmarks for Multiple Properties

1
Department of Chemistry and Center for Nanostructured Interfaces and Surfaces, University of Torino, Via P. Giuria 7, Torino I-10125, Italy
2
Centre National de la Recherche Scientifique (CNRS), UMR8000, Laboratoire de Chimie Physique, Orsay F-91405, France
3
Université Paris-Sud, UMR8000, Laboratoire de Chimie Physique, Orsay F-91405, France
4
Department of Chemical and Geological Sciences, University of Modena and Reggio-Emilia, Via Campi 103, Modena I-41125, Italy
5
Centre National de la Recherche Scientifique (CNRS), UMR7616, Laboratoire de Chimie Théorique, Paris F-75005, France
6
Université Paris 06 (UPMC), UMR7616, Laboratoire de Chimie Théorique, F-75005 Paris, France
It is our pleasure to dedicate this paper to Prof. Evert Jan Baerends, who always insisted on not only producing numbers, but on deep understanding of both the theory and the experimental background.
*
Author to whom correspondence should be addressed.
Academic Editors: Karlheinz Schwarz and Agnes Nagy
Received: 24 March 2016 / Revised: 20 April 2016 / Accepted: 20 April 2016 / Published: 30 April 2016
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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. View Full-Text
Keywords: benchmarks; density functional theory; method selection; uncertainty quantification benchmarks; density functional theory; method selection; uncertainty quantification
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Civalleri, B.; Dovesi, R.; Pernot, P.; Presti, D.; Savin, A. On the Use of Benchmarks for Multiple Properties. Computation 2016, 4, 20.

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