DOI: 10.1063/1.1383587. A long-range correction scheme for generalized-gradient-approximation exchange functionals

A long-range correction scheme for generalized-gradient-approximation exchange functionals

10.1063/1.1383587

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

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, 115(8), 3540â3544.

Authors 4

Hisayoshi Iikura (first)
Takao Tsuneda (additional)
Takeshi Yanai (additional)
Kimihiko Hirao (additional)

References 25 Referenced 2,182

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:44 a.m.)
Deposited	1 year, 6 months ago (Feb. 11, 2024, 1:28 a.m.)
Indexed	2 days ago (Aug. 21, 2025, 2:06 p.m.)
Issued	24 years ago (Aug. 22, 2001)
Published	24 years ago (Aug. 22, 2001)
Published Print	24 years ago (Aug. 22, 2001)

Funders 0

None

BibTeX

@article{Iikura_2001, title={A long-range correction scheme for generalized-gradient-approximation exchange functionals}, volume={115}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1383587}, DOI={10.1063/1.1383587}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Iikura, Hisayoshi and Tsuneda, Takao and Yanai, Takeshi and Hirao, Kimihiko}, year={2001}, month=aug, pages={3540–3544} }

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