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Fermi-Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differences
Copyright policy )Motivated by recent work on asymptotic correct exchange-correlation potentials, this paper investigates properties of the Fermi-Amaldi model for the exchange-correlation potential. It compares atomic excitation energies for Hydrogen through Argon to orbital energy differences computed using the exact Kohn-Sham potential and the Fermi-Amaldi approximation to the Kohn-Sham potential. While the Fermi-Amaldi model is not a particularly good model for the exchange-correlation energy, its eigenvalue spectrum is semi-quantitatively correct for alkali metals and alkaline earths. However, it is not accurate for p-block atoms, which suggests that the Fermi-Amaldi model may not be a superior choice for asymptotically correcting exchange-correlation potentials. It is suggested that asymptotic correction involving the Fukui function would give better results.
Microsoft Academic Graph classification: Eigenvalues and eigenvectors Fukui function Atomic physics Quantum mechanics Specific orbital energy Excitation Work (thermodynamics) Argon chemistry.chemical_element chemistry Fermi Gamma-ray Space Telescope Density functional theory
arXiv: Physics::Atomic and Molecular Clusters Condensed Matter::Quantum Gases
Physical and Theoretical Chemistry, Condensed Matter Physics, Molecular Biology, Biophysics
Physical and Theoretical Chemistry, Condensed Matter Physics, Molecular Biology, Biophysics
Microsoft Academic Graph classification: Eigenvalues and eigenvectors Fukui function Atomic physics Quantum mechanics Specific orbital energy Excitation Work (thermodynamics) Argon chemistry.chemical_element chemistry Fermi Gamma-ray Space Telescope Density functional theory
arXiv: Physics::Atomic and Molecular Clusters Condensed Matter::Quantum Gases
- University of North Carolina at Chapel Hill United States
- McMaster University Canada
- East Carolina University United States
- University of North Carolina at Chapel Hill United States
- McMaster University Canada
- East Carolina University United States
Motivated by recent work on asymptotic correct exchange-correlation potentials, this paper investigates properties of the Fermi-Amaldi model for the exchange-correlation potential. It compares atomic excitation energies for Hydrogen through Argon to orbital energy differences computed using the exact Kohn-Sham potential and the Fermi-Amaldi approximation to the Kohn-Sham potential. While the Fermi-Amaldi model is not a particularly good model for the exchange-correlation energy, its eigenvalue spectrum is semi-quantitatively correct for alkali metals and alkaline earths. However, it is not accurate for p-block atoms, which suggests that the Fermi-Amaldi model may not be a superior choice for asymptotically correcting exchange-correlation potentials. It is suggested that asymptotic correction involving the Fukui function would give better results.