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• W2023390323 endingPage "9985" @default.
• W2023390323 startingPage "9982" @default.
• W2023390323 abstract "Density functional approximations for the exchange-correlation energy EDFAxc of an electronic system are often improved by admixing some exact exchange Ex: Exc≊EDFAxc+(1/n)(Ex−EDFAx). This procedure is justified when the error in EDFAxc arises from the λ=0 or exchange end of the coupling-constant integral ∫10 dλ EDFAxc,λ. We argue that the optimum integer n is approximately the lowest order of Görling–Levy perturbation theory which provides a realistic description of the coupling-constant dependence Exc,λ in the range 0≤λ≤1, whence n≊4 for atomization energies of typical molecules. We also propose a continuous generalization of n as an index of correlation strength, and a possible mixing of second-order perturbation theory with the generalized gradient approximation." @default.
• W2023390323 created "2016-06-24" @default.
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• W2023390323 date "1996-12-08" @default.
• W2023390323 modified "2023-10-18" @default.
• W2023390323 title "Rationale for mixing exact exchange with density functional approximations" @default.
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• W2023390323 doi "https://doi.org/10.1063/1.472933" @default.
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