Fermi-Amaldi model for exchange-correlation: atomic excitation energies from orbital energy differences
| Autor: | Robert C. Morrison, Robert G. Parr, Paul W. Ayers |
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| Rok vydání: | 2005 |
| Předmět: |
Condensed Matter::Quantum Gases
Work (thermodynamics) Argon Biophysics chemistry.chemical_element Condensed Matter Physics Specific orbital energy chemistry Quantum mechanics Physics::Atomic and Molecular Clusters Density functional theory Physical and Theoretical Chemistry Atomic physics Molecular Biology Fukui function Eigenvalues and eigenvectors Excitation Fermi Gamma-ray Space Telescope |
| Zdroj: | Molecular Physics. 103:2061-2072 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268970500130183 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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