Phys. Rev. B 63, 115116 (2001) [4 pages]Density-matrix functional method for electronic properties of impuritiesReceived 25 September 2000; published 2 March 2001 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. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.63.115116
DOI:
10.1103/PhysRevB.63.115116
PACS:
71.15.Mb, 71.27.+a, 71.20.Be
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