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Effective homogeneity of Fermi-Amaldi-containing exchange-correlation functionals

Tozer, David J

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Abstract

Parr and Ghosh [Phys. Rev. A. 51 3564 (1995)] demonstrated that when near-exact electron densities and potentials are used, the exchange-correlation energies of first- and second-row atoms are well-described by a combination of the Fermi-Amaldi functional with a functional that is homogeneous of degree one under density scaling. Insight into this observation is provided by considering their work from the perspective of the effective homogeneity of the overall exchange-correlation functional. By considering a general form that combines the Fermi-Amaldi functional with a functional that is homogeneous of degree k, it is shown that for these atoms, the functional of Parr and Ghosh (k = 1) exhibits essentially optimal effective homogeneities on the electron-deficient side of the integer. Percentage errors in effective homogeneities are close to percentage errors in exchange-correlation energies.

Journal Article Type Article
Acceptance Date Nov 30, 2023
Online Publication Date Dec 22, 2023
Publication Date Dec 28, 2023
Deposit Date Jan 4, 2024
Publicly Available Date Jan 4, 2024
Journal The Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 159
Issue 24
Article Number 244102
DOI https://doi.org/10.1063/5.0179111
Public URL https://durham-repository.worktribe.com/output/2079299

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