Density-functional calculation of ionization energies of current-carrying atomic states
| Autor: | T. Marcasso, K. Capelle, E. Orestes |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2003 |
| Předmět: |
Chemical Physics (physics.chem-ph)
Physics Condensed Matter - Materials Science Atomic Physics (physics.atom-ph) Orbital-free density functional theory Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Time-dependent density functional theory Molar ionization energies of the elements Atomic and Molecular Physics and Optics Physics - Atomic Physics Ionization Physics - Chemical Physics Physics::Atomic and Molecular Clusters Density functional theory Ionization energy Local-density approximation Atomic physics Electronic density |
| Popis: | Current-density-functional theory is used to calculate ionization energies of current-carrying atomic states. A perturbative approximation to full current-density-functional theory is implemented for the first time, and found to be numerically feasible. Different parametrizations for the current-dependence of the density functional are critically compared. Orbital currents in open-shell atoms turn out to produce a small shift in the ionization energies. We find that modern density functionals have reached an accuracy at which small current-related terms appearing in open-shell configurations are not negligible anymore compared to the remaining difference to experiment. 7 pages, 2 tables, accepted by Phys. Rev. A |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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