Open Access
Science, volume 355, issue 6320, pages 49-52
Density functional theory is straying from the path toward the exact functional
3
Higher Chemical College RAS, 125047 Moscow, Russian Federation.
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4
Department of Physics, Temple University, Philadelphia, PA 19122, USA.
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5
Department of Chemistry, Temple University, Philadelphia, PA 19122, USA.
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Publication type: Journal Article
Publication date: 2017-01-05
Multidisciplinary
Abstract
Whither the density in DFT calculations?
The continuing development of density functional theory (DFT) has greatly expanded the size and complexity of molecules amenable to computationally tractable simulation. The conventional metric of success for new functionals has been the accuracy of their calculated energies. Medvedev et al. examined how well these functionals calculate electron density across a series of neutral and cationic atoms (see the Perspective by Hammes-Schiffer). Although historically the accuracies of energy and density have improved in tandem, certain recent functionals have sacrificed fidelity to the true density.
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Medvedev M. G. et al. Density functional theory is straying from the path toward the exact functional // Science. 2017. Vol. 355. No. 6320. pp. 49-52.
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Medvedev M. G., Bushmarinov I. S., SUN J., PERDEW J. P., Lyssenko K. A. Density functional theory is straying from the path toward the exact functional // Science. 2017. Vol. 355. No. 6320. pp. 49-52.
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TY - JOUR
DO - 10.1126/science.aah5975
UR - https://doi.org/10.1126%2Fscience.aah5975
TI - Density functional theory is straying from the path toward the exact functional
T2 - Science
AU - Medvedev, Michael G.
AU - Bushmarinov, Ivan S.
AU - SUN, JIANWEI
AU - PERDEW, JOHN P.
AU - Lyssenko, Konstantin A.
PY - 2017
DA - 2017/01/05 00:00:00
PB - American Association for the Advancement of Science (AAAS)
SP - 49-52
IS - 6320
VL - 355
SN - 0036-8075
SN - 1095-9203
ER -
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@article{2017_Medvedev,
author = {Michael G. Medvedev and Ivan S. Bushmarinov and JIANWEI SUN and JOHN P. PERDEW and Konstantin A. Lyssenko},
title = {Density functional theory is straying from the path toward the exact functional},
journal = {Science},
year = {2017},
volume = {355},
publisher = {American Association for the Advancement of Science (AAAS)},
month = {jan},
url = {https://doi.org/10.1126%2Fscience.aah5975},
number = {6320},
pages = {49--52},
doi = {10.1126/science.aah5975}
}
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Medvedev, Michael G., et al. “Density functional theory is straying from the path toward the exact functional.” Science, vol. 355, no. 6320, Jan. 2017, pp. 49-52. https://doi.org/10.1126%2Fscience.aah5975.