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

Tozer, David J

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.

Citation

Tozer, D. J. (2023). Effective homogeneity of Fermi-Amaldi-containing exchange-correlation functionals. The Journal of Chemical Physics, 159(24), Article 244102. https://doi.org/10.1063/5.0179111

• 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