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

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

Journal

Mendeleev Communications
ISSN: 1364-551X , E-ISSN: 0959-9436

Output data

Year: 2018, Volume: 28, Number: 3, Pages: 225-235 Pages count : 11 DOI: 10.1016/j.mencom.2018.05.001

Authors

Marjewski Alexander A. ^1,2 , Medvedev Michael G. ^1,3 , Gerasimov Igor S. ^1,3,4 , Panova Maria V. ³ , Perdew John P. ⁵ , Lyssenko Konstantin A. ¹ , Dmitrienko Artem O. ¹

Affiliations

1	A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119991 Moscow, Russian Federation
2	Higher Chemical College of the Russian Academy of Sciences, D. I. Mendeleev Univeristy of Chemical Technology of Russia, 125047 Moscow, Russian Federation
3	N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation
4	National University of Science and Technology ‘MISIS’, 119490 Moscow, Russian Federation
5	Department of Chemistry, Temple University, Philadelphia, PA, 19122, USA

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.

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. V.28. N3. P.225-235. DOI: 10.1016/j.mencom.2018.05.001 WOS Scopus OpenAlex

≡ Web of science:	WOS:000437071500001
≡ Scopus:	2-s2.0-85047604705
≡ OpenAlex:	W2803194970