Koopmans' condition for density-functional theory
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors that pervade many fundamental aspects of density-functional p...
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Physical Society,
2011-01-07T14:30:44Z.
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| Subjects: | |
| Online Access: | Get fulltext |