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Interplay between test sets and statistical procedures in ranking DFT methods: The case of electron density studies

Alexander Aleksandrovich Marjewski 1, 2
Alexander Aleksandrovich Marjewski
,  , 
Igor S Gerasimov 1, 4
Igor S Gerasimov
, 
Maria Vyacheslavovna Panova 3
Maria Vyacheslavovna Panova
, 
John P Perdew 5, 6
John P Perdew
, 
Konstantin Alexandrovich Lyssenko 1
Konstantin Alexandrovich Lyssenko
, 
10.1016/j.mencom.2018.05.001
Published 2018-04-27
Focus article , Volume 28, Issue 3, 225-235
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Marjewski A. A. et al. Interplay between test sets and statistical procedures in ranking DFT methods: The case of electron density studies // Mendeleev Communications. 2018. Vol. 28. No. 3. pp. 225-235.
GOST all authors (up to 50) Copy
Marjewski A. A., Medvedev M. G., Gerasimov I. S., Panova M. V., Perdew J. P., Lyssenko K. A., Dmitrienko A. O. Interplay between test sets and statistical procedures in ranking DFT methods: The case of electron density studies // Mendeleev Communications. 2018. Vol. 28. No. 3. pp. 225-235.
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TY - JOUR
DO - 10.1016/j.mencom.2018.05.001
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2018.05.001
TI - Interplay between test sets and statistical procedures in ranking DFT methods: The case of electron density studies
T2 - Mendeleev Communications
AU - Marjewski, Alexander Aleksandrovich
AU - Medvedev, Michael G
AU - Gerasimov, Igor S
AU - Panova, Maria Vyacheslavovna
AU - Perdew, John P
AU - Lyssenko, Konstantin Alexandrovich
AU - Dmitrienko, Artem Olegovich
PY - 2018
DA - 2018/04/27
PB - Mendeleev Communications
SP - 225-235
IS - 3
VL - 28
ER -
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@article{2018_Marjewski,
author = {Alexander Aleksandrovich Marjewski and Michael G Medvedev and Igor S Gerasimov and Maria Vyacheslavovna Panova and John P Perdew and Konstantin Alexandrovich Lyssenko and Artem Olegovich Dmitrienko},
title = {Interplay between test sets and statistical procedures in ranking DFT methods: The case of electron density studies},
journal = {Mendeleev Communications},
year = {2018},
volume = {28},
publisher = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2018.05.001},
number = {3},
pages = {225--235},
doi = {10.1016/j.mencom.2018.05.001}
}
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Marjewski, Alexander Aleksandrovich, et al. “Interplay between test sets and statistical procedures in ranking DFT methods: The case of electron density studies.” Mendeleev Communications, vol. 28, no. 3, Apr. 2018, pp. 225-235. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2018.05.001.
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Abstract

The task of choosing a reliable density functional (DFT) approximation remains one of the most puzzling ones in quantum chemical modeling and materials simulations. Since DFT functionals are in general not systematically improvable, benchmarking them on specifically designed test sets is the usual way for identifying a method best suited for a particular purpose. To get an answer from a bunch of numbers, statistical analysis should be applied. In this article the possibilities and pitfalls of statistical error analysis are discussed, taking as an example the ranking of approximate functionals by the accuracy of their self-consistent electron densities, which were recently shown to have worsened in the last decade.

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