Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density

We introduce an approximation to the short-range correlation energy functional with multideterminantal reference involved in a variant of range-separated density-functional theory. This approximation is a local functional of the density, the density gradient, and the on-top pair density, which local...

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Bibliographic Details
Published in:The Journal of chemical physics 2019-02, Vol.150 (8), p.084103-084103
Main Authors: Ferté, Anthony, Giner, Emmanuel, Toulouse, Julien
Format: Article
Language:English
Subjects:
Approximation
Asymptotic series
Chemical Physics
Computational Physics
Correlation
Density functional theory
Energy of dissociation
Free energy
Heat of formation
Mathematical analysis
Parameters
Physics
Separation
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Summary:We introduce an approximation to the short-range correlation energy functional with multideterminantal reference involved in a variant of range-separated density-functional theory. This approximation is a local functional of the density, the density gradient, and the on-top pair density, which locally interpolates between the standard Perdew-Burke-Ernzerhof correlation functional at a vanishing range-separation parameter and the known exact asymptotic expansion at a large range-separation parameter. When combined with (selected) configuration-interaction calculations for the long-range wave function, this approximation gives accurate dissociation energy curves of the H2, Li2, and Be2 molecules and thus appears as a promising way to accurately account for static correlation in range-separated density-functional theory.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5082638