Kohn-Sham potential for a strongly correlated finite system with fractional occupancy
| Autor: | Cesar Ramon Proetto, A. Benítez |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Chemical Physics (physics.chem-ph)
Physics 010304 chemical physics Atomic Physics (physics.atom-ph) FOS: Physical sciences Kohn–Sham equations 01 natural sciences Diatomic molecule Dissociation (chemistry) Homonuclear molecule Physics - Atomic Physics Heteronuclear molecule Physics - Chemical Physics 0103 physical sciences Physics::Atomic and Molecular Clusters Molecule Physics::Chemical Physics Ionization energy Atomic physics 010306 general physics Scaling |
| Zdroj: | Physical Review A. 94 |
| ISSN: | 2469-9934 2469-9926 |
| Popis: | Using a simplified one-dimensional model of a diatomic molecule, the associated interacting density and corresponding Kohn-Sham (KS) potential have been obtained analytically for all fractional molecule occupancies $N$ between 0 and 2. For the homonuclear case, and in the dissociation limit, the exact Kohn-Sham potential builds a barrier at the midpoint between the two atoms, whose strength increases linearly with $N$, with $1lN\ensuremath{\le}2$. In the heteronuclear case, the dissociating KS potential besides the barrier also exhibits a plateau around the atom with the higher ionization potential, whose size (but not its strength) depends on $N$. An anomalous zero-order scaling of the Kohn-Sham potential with regards to the strength of the electron-electron repulsion is clearly displayed by our model; without this property both the unusual barrier and the plateau features will be absent. |
| Databáze: | OpenAIRE |
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