Open Access
Science, volume 377, issue 6606
Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”
Gerasimov Igor S.
1
,
Losev Timofey V.
2, 3
,
Epifanov Evgeny Yu
2, 4
,
Rudenko Irina
5, 6
,
Ryabov Alexander
6, 7
,
Zhilyaev A.P.
7
,
Medvedev Michael G.
2, 4
1
Department of Chemistry, Kyungpook National University, Daegu 41566, South Korea.
|
5
Yandex, 119021 Moscow, Russian Federation.
|
Publication type: Journal Article
Publication date: 2022-08-05
Multidisciplinary
Abstract
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.
Citations by journals
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1
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Chemical Physics Reviews
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Chemical Physics Reviews
1 publication, 20%
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Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics
1 publication, 20%
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Science
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Science
1 publication, 20%
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Journal of Physical Chemistry Letters
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Journal of Physical Chemistry Letters
1 publication, 20%
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Journal of Chemical Theory and Computation
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Journal of Chemical Theory and Computation
1 publication, 20%
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1
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Citations by publishers
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1
2
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American Chemical Society (ACS)
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American Chemical Society (ACS)
2 publications, 40%
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
1 publication, 20%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
1 publication, 20%
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American Association for the Advancement of Science (AAAS)
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American Association for the Advancement of Science (AAAS)
1 publication, 20%
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1
2
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- We do not take into account publications that without a DOI.
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- Statistics recalculated weekly.
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Gerasimov I. S. et al. Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem” // Science. 2022. Vol. 377. No. 6606.
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Gerasimov I. S., Losev T. V., Epifanov E. Yu., Rudenko I., Bushmarinov I. S., Ryabov A., Zhilyaev A., Medvedev M. G. Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem” // Science. 2022. Vol. 377. No. 6606.
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TY - JOUR
DO - 10.1126/science.abq3385
UR - https://doi.org/10.1126%2Fscience.abq3385
TI - Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”
T2 - Science
AU - Gerasimov, Igor S.
AU - Losev, Timofey V.
AU - Epifanov, Evgeny Yu
AU - Rudenko, Irina
AU - Bushmarinov, I. S.
AU - Ryabov, Alexander
AU - Zhilyaev, A.P.
AU - Medvedev, Michael G.
PY - 2022
DA - 2022/08/05 00:00:00
PB - American Association for the Advancement of Science (AAAS)
IS - 6606
VL - 377
SN - 0036-8075
SN - 1095-9203
ER -
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@article{2022_Gerasimov,
author = {Igor S. Gerasimov and Timofey V. Losev and Evgeny Yu Epifanov and Irina Rudenko and I. S. Bushmarinov and Alexander Ryabov and A.P. Zhilyaev and Michael G. Medvedev},
title = {Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”},
journal = {Science},
year = {2022},
volume = {377},
publisher = {American Association for the Advancement of Science (AAAS)},
month = {aug},
url = {https://doi.org/10.1126%2Fscience.abq3385},
number = {6606},
doi = {10.1126/science.abq3385}
}
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