The DOI matches its Crossref record; 18 of the 18 references it cites were found in a registry or an index.
A long-range correction scheme for generalized-gradient-approximation exchange functionals
Abstract
We propose a new long-range correction scheme that combines generalized-gradient-approximation (GGA) exchange functionals in density-functional theory (DFT) with the ab initio Hartree–Fock exchange integral by using the standard error function. To develop this scheme, we suggest a new technique that constructs an approximate first-order density matrix that corresponds to a GGA exchange functional. The calculated results of the long-range correction scheme are found to support a previous argument that the lack of the long-range interactions in conventional exchange functionals may be responsible for the underestimation of 4s−3d interconfigurational energies of the first-row transition metals and for the overestimation of the longitudinal polarizabilities of π-conjugated polyenes in DFT calculations.
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
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
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
Density Functional Theory of Atoms and Molecules
Parr, R. G. (1980) · Horizons of Quantum Chemistry · doi:10.1007/978-94-009-9027-2_2 · Cited by 11,964
Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms
Wachters, A. J. H. (1970) · The Journal of Chemical Physics · doi:10.1063/1.1673095 · Cited by 3,423
Recent Advances in Density Functional Methods Part III
Chong, D. P. (2002) · Cited by 1,351
Recent Developments and Applications of Modern Density Functional Theory
(1996) · Theoretical and Computational Chemistry · doi:10.1016/s1380-7323(96)x8058-0 · Cited by 1,329
Density Functional Theory: An Approach to the Quantum Many-Body Problem
Gross, E. K. U., Dreizler, R. M., & Gross, E. K. U. (1991) · Medical Entomology and Zoology · Cited by 1,095
The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets
Gill, P. M. W., Johnson, B. G., Pople, J. A., & Frisch, M. J. (1992) · Chemical Physics Letters · doi:10.1016/0009-2614(92)85807-m · Cited by 1,018
Combining long-range configuration interaction with short-range density functionals
Leininger, T., Stoll, H., Werner, H.-J., & Savin, A. (1997) · Chemical Physics Letters · doi:10.1016/s0009-2614(97)00758-6 · Cited by 777
Zhang, Y., & Yang, W. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476859 · Cited by 594
Cited by
Hybrid functionals based on a screened Coulomb potential
Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1564060 · Cited by 19,629
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Laurent, A. D., & Jacquemin, D. (2013) · International Journal of Quantum Chemistry · doi:10.1002/qua.24438 · Cited by 1,382
Mardirossian, N., & Head-Gordon, M. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp54374a · Cited by 986
Metadata
- Authors
- Iikura, H., Tsuneda, T., Yanai, T., & Hirao, K.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2001-08-22
- Volume
- 115
- Issue
- 8
- Pages
- 3540-3544
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1996943850
- Cited by
- 2,372
- References
- 18
- FWCI
- 3.30
- Type
- journal article
- Language
- en
- Open access
- closed
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: A long-range correction scheme for generalized-gradient-approximation exchange functionals. https://app.cochat.ai/papers/10.1063/1.1383587
- The paper
- Iikura, H., Tsuneda, T., Yanai, T., & Hirao, K. (2001). A long-range correction scheme for generalized-gradient-approximation exchange functionals. The Journal of Chemical Physics. https://doi.org/10.1063/1.1383587
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.
