Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”

Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem” Дискуссия

Журнал

Science
ISSN: 0036-8075 , E-ISSN: 1095-9203

Вых. Данные

Год: 2022, Том: 377, Номер: 6606, DOI: 10.1126/science.abq3385

Авторы

Gerasimov Igor S. ¹ , Losev Timofey V. ^2,3 , Epifanov Evgeny Yu. ^3,4 , Rudenko Irina ^5,6 , Bushmarinov Ivan S. ⁶ , Ryabov Alexander A. ^7,5 , Zhilyaev Petr A. ⁷ , Medvedev Michael G. ^3,4

Организации

1	Department of Chemistry, Kyungpook National University, Daegu 41566, South Korea.
2	Department of Chemistry, Lomonosov Moscow State University, 119991 Moscow, Russian Federation.
3	N. D. Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences, 119991 Moscow, Russian Federation.
4	National Research University Higher School of Economics, 101000 Moscow, Russian Federation.
5	Moscow Institute of Physics and Technology (State University), Dolgoprudny, Moscow Region 141700, Russian Federation.
6	Yandex, 119021 Moscow, Russian Federation.
7	Center for Materials Technologies, Skolkovo Institute of Science and Technology, Moscow 143026, Russian Federation.

Kirkpatrick et al. (Reports, 9 December 2021, p. 1385) trained a neural network–based DFT functional, DM21, on fractional-charge (FC) and fractional-spin (FS) systems, and they claim that it has outstanding accuracy for chemical systems exhibiting strong correlation. Here, we show that the ability of DM21 to generalize the behavior of such systems does not follow from the published results and requires revisiting.

Gerasimov I.S. , Losev T.V. , Epifanov E.Y. , Rudenko I. , Bushmarinov I.S. , Ryabov A.A. , Zhilyaev P.A. , Medvedev M.G.
Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”
Science. 2022. V.377. N6606. DOI: 10.1126/science.abq3385 WOS Scopus OpenAlex

≡ Web of science:	WOS:000837874700001
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