DOI: 10.1126/science.aah5975. Density functional theory is straying from the path toward the exact functional

Density functional theory is straying from the path toward the exact functional

10.1126/science.aah5975

Crossref journal-article

American Association for the Advancement of Science (AAAS)

Science (221)

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. Science , this issue p. 49 ; see also p. 28

Bibliography

Medvedev, M. G., Bushmarinov, I. S., Sun, J., Perdew, J. P., & Lyssenko, K. A. (2017). Density functional theory is straying from the path toward the exact functional. Science, 355(6320), 49â52.

Authors 5

Michael G. Medvedev (first)
Ivan S. Bushmarinov (additional)
Jianwei Sun (additional)
John P. Perdew (additional)
Konstantin A. Lyssenko (additional)

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Dates

Type	When
Created	8 years, 8 months ago (Jan. 5, 2017, 2:10 p.m.)
Deposited	1 year, 7 months ago (Jan. 15, 2024, 12:16 p.m.)
Indexed	3 days, 3 hours ago (Sept. 3, 2025, 5:56 a.m.)
Issued	8 years, 8 months ago (Jan. 6, 2017)
Published	8 years, 8 months ago (Jan. 6, 2017)
Published Print	8 years, 8 months ago (Jan. 6, 2017)

Funders 0

None

BibTeX

@article{Medvedev_2017, title={Density functional theory is straying from the path toward the exact functional}, volume={355}, ISSN={1095-9203}, url={http://dx.doi.org/10.1126/science.aah5975}, DOI={10.1126/science.aah5975}, number={6320}, journal={Science}, publisher={American Association for the Advancement of Science (AAAS)}, author={Medvedev, Michael G. and Bushmarinov, Ivan S. and Sun, Jianwei and Perdew, John P. and Lyssenko, Konstantin A.}, year={2017}, month=jan, pages={49–52} }

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