Density-matrix functional method for electronic properties of impurities

R. G. Hennig, A. E. Carlsson

Research output: Contribution to journalArticlepeer-review

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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 languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number11
StatePublished - 2001


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