Journal
MOLECULAR PHYSICS
Volume 103, Issue 15-16, Pages 2061-2072Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970500130183
Keywords
Fermi-Amaldi; density-functional theory; Zhao-Morrison-Parr procedure; excitation energies; orbital energy differences; asymptotic corrections; Fukui function
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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.
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