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

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...

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Bibliographic Details
Published in:The Journal of chemical physics 2001-08, Vol.115 (8), p.3540-3544
Main Authors: Iikura, Hisayoshi, Tsuneda, Takao, Yanai, Takeshi, Hirao, Kimihiko
Format: Article
Language:English
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1383587