Abstract
We develop a density-matrix correlation-energy functional suitable for treating impurity sites with strong electronic correlations. The functional is based on a rigorous theorem about the form of such functionals as well as an exact inequality for the exchange-correlation energy. It is validated by comparison with exact results for small clusters, and is used to treat the electronic properties of an Anderson impurity in a random alloy.
| Original language | English |
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| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 63 |
| Issue number | 11 |
| DOIs | |
| State | Published - 2001 |