A reinterpretation of the nature of the Fermi hole
| Autor: | Jaime Fernández-Rico, Eduardo V. Ludeña, Xabier Lopez, Guillermo Ramírez, Jesus M. Ugalde |
|---|---|
| Rok vydání: | 2004 |
| Předmět: |
Physics
Atoms in molecules General Physics and Astronomy Hartree Physics::History of Physics Delocalized electron Character (mathematics) Quantum mechanics Physics::Atomic and Molecular Clusters Density functional theory Fermi resonance Physics::Chemical Physics Physical and Theoretical Chemistry Fermi gas Fermi Gamma-ray Space Telescope |
| Zdroj: | The Journal of Chemical Physics. 120:540-547 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.1630024 |
| Popis: | A reinterpretation of the Boyd-Coulson [R. J. Boyd and C. A. Coulson, J. Phys. B 7, 1805 (1974)] definition of the Fermi hole is presented. Through this reinterpretation, which makes no reference to the hypothetical Hartree level, we are able to show the essentially identical character of the Boyd-Coulson definition with the one based on a conditional probability analysis. The basis-set dependence of the Fermi hole is emphasized and the effect of canonical, localized and delocalized Kohn-Sham and Hartree-Fock basis sets is examined for selected atoms and molecules. |
| Databáze: | OpenAIRE |
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