The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
Open accessAbstract
The band-gap problem and other systematic failures of approximate exchange-correlation functionals are explained from an analysis of total energy for fractional charges. The deviation from the correct intrinsic linear behavior in finite systems leads to delocalization and localization errors in large and bulk systems. Functionals whose energy is convex for fractional charges such as the local density approximation display an incorrect apparent linearity in the bulk limit, due to the delocalization error. Concave functionals also have an incorrect apparent linearity in the bulk calculation, due to the localization error and imposed symmetry. This resolves an apparent paradox and identifies the physical nature of the error to be addressed to obtain accurate band gaps from density functional theory.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Self-citationElectronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
Cited by
Maximally localized Wannier functions: Theory and applications
Marzari, N., Mostofi, A. A., Yates, J. R., Souza, I., & Vanderbilt, D. (2012) · Reviews of Modern Physics · doi:10.1103/revmodphys.84.1419 · Cited by 3,283
Insights into Current Limitations of Density Functional Theory
Cohen, A. J., Mori-Sánchez, P., & Yang, W. (2008) · Science · doi:10.1126/science.1158722 · Cited by 2,527
Self-citationLany, S., & Zunger, A. (2008) · Physical Review B · doi:10.1103/physrevb.78.235104 · Cited by 1,257
Understanding band gaps of solids in generalized Kohn–Sham theory
Perdew, J. P., Yang, W., Burke, K., Yang, Z., Gross, E. K. U., Scheffler, M., Scuseria, G. E., Henderson, T. M., Zhang, I. Y., Ruzsinszky, A., et al. (2017) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1621352114 · Cited by 616
Self-citationCan short-range hybrids describe long-range-dependent properties?
Henderson, T. M., Izmaylov, A. F., Scalmani, G., & Scuseria, G. E. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3185673 · Cited by 555
Metadata
- Authors
- Mori-Sánchez, P., Cohen, A. J., & Yang, W.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2008-04-07
- Volume
- 100
- Issue
- 14
- Pages
- 146401-146401
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2042490355
- Cited by
- 1,300
- References
- 4
- FWCI
- 23.59
- Type
- journal article
- Language
- en
- Open access
- green
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction. https://app.cochat.ai/papers/10.1103/physrevlett.100.146401
- The paper
- Mori-Sánchez, P., Cohen, A. J., & Yang, W. (2008). Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction. Physical Review Letters. https://doi.org/10.1103/physrevlett.100.146401
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
