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A first-principles calculational method for the magnetic impurity problem based on a density-matrix functional theory
- Source :
-
Physica B . Apr2006, Vol. 378-380, p271-272. 2p. - Publication Year :
- 2006
-
Abstract
- Abstract: To perform the first-principles calculation of a non-uniform electron system with both localized and delocalized electrons, we have developed a calculational method based on a newly developed density-matrix functional theory. Our scheme is based on a recent rigorous result on uniqueness of an effective impurity Anderson model which reproduces a positive-definite density–density correlation as well as the single electron density. A tractable algorithm to determine the U term using estimation of an impurity problem by the transcorrelated method is proposed. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 09214526
- Volume :
- 378-380
- Database :
- Academic Search Index
- Journal :
- Physica B
- Publication Type :
- Academic Journal
- Accession number :
- 20915625
- Full Text :
- https://doi.org/10.1016/j.physb.2006.01.101