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Publication . Article . 2005

Fermi-Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differences

Paul W. Ayers; Robert C. Morrison; Robert G. Parr;
Published: 10 Aug 2005 Journal: Molecular Physics, volume 103, pages 2,061-2,072 (issn: 0026-8976, eissn: 1362-3028, Copyright policy )
Publisher: Informa UK Limited

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.

Subjects by Vocabulary

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

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Article . 2005
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