A first-principles calculational method for the magnetic impurity problem based on a density-matrix functional theory

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]