DOI: 10.1126/science.1158722. Insights into Current Limitations of Density Functional Theory

Insights into Current Limitations of Density Functional Theory

10.1126/science.1158722

Crossref journal-article

American Association for the Advancement of Science (AAAS)

Science (221)

Abstract

Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, for many predicted properties, there are spectacular failures that can be traced to the delocalization error and static correlation error of commonly used approximations. These errors can be characterized and understood through the perspective of fractional charges and fractional spins introduced recently. Reducing these errors will open new frontiers for applications of density functional theory.

Bibliography

Cohen, A. J., Mori-SaÌnchez, P., & Yang, W. (2008). Insights into Current Limitations of Density Functional Theory. Science, 321(5890), 792â794.

Authors 3

Aron J. Cohen (first)
Paula Mori-Sánchez (additional)
Weitao Yang (additional)

References 23 Referenced 2,192

10.1103/PhysRev.140.A1133
R. G. Parr W. Yang Density-Functional Theory of Atoms and Molecules (Oxford Univ. Press New York 1989).
10.1103/RevModPhys.71.1253
10.1063/1.464913
10.1103/PhysRevB.37.785
10.1103/PhysRevLett.77.3865
10.1103/PhysRevLett.100.146401
A. J. Cohen P. Mori-Sánchez W. Yang http://arXiv.org/abs/0805.1724.
10.1103/PhysRevB.77.115123
10.1103/PhysRevLett.49.1691
10.1103/PhysRevB.23.5048
10.1063/1.476859
10.1063/1.2403848
10.1063/1.2566637
10.1021/jp049908s
10.1063/1.1630011
10.1103/PhysRevLett.95.146402
10.1063/1.2743004
A. Savin, in Recent Developments and Applications of Modern Density Functional Theory, J. M. Seminario, Ed. (Elsevier, Amsterdam, 1996), p. 327. / Recent Developments and Applications of Modern Density Functional Theory (1996)
10.1103/PhysRevLett.87.133004
10.1063/1.1589733
10.1063/1.2741248
We acknowledge the NSF for financial support and D. N. Beratan and J. M. Parks for help in preparation of the manuscript.

Dates

Type	When
Created	17 years ago (Aug. 7, 2008, 4:34 p.m.)
Deposited	1 year, 7 months ago (Jan. 10, 2024, 4:12 a.m.)
Indexed	15 hours, 17 minutes ago (Aug. 23, 2025, 9:36 p.m.)
Issued	17 years ago (Aug. 8, 2008)
Published	17 years ago (Aug. 8, 2008)
Published Print	17 years ago (Aug. 8, 2008)

Funders 0

None

BibTeX

@article{Cohen_2008, title={Insights into Current Limitations of Density Functional Theory}, volume={321}, ISSN={1095-9203}, url={http://dx.doi.org/10.1126/science.1158722}, DOI={10.1126/science.1158722}, number={5890}, journal={Science}, publisher={American Association for the Advancement of Science (AAAS)}, author={Cohen, Aron J. and Mori-Sánchez, Paula and Yang, Weitao}, year={2008}, month=aug, pages={792–794} }

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