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Recently solvers for the Anderson impurity model (AIM) working directly on the real-frequency axis have gained much interest. A simple and yet frequently used impurity solver is exact diagonalization (ED), which is based on a discretization of the AIM bath degrees of freedom. Usually, the bath parameters cannot be obtained directly on the real-frequency axis, but have to be determined by a fit procedure on the Matsubara axis. In this work we present an approach where the bath degrees of freedom are first discretized directly on the real-frequency axis using a large number of bath sites ( ≈ 50 ). Then, the bath is optimized by unitary transformations such that it separates into two parts that are weakly coupled. One part contains the impurity site and its interacting Green's functions can be determined with ED. The other (larger) part is a non-interacting system containing all the remaining bath sites. Finally, the Green's function of the full AIM is calculated via coupling these two parts with cluster perturbation theory. [ABSTRACT FROM AUTHOR]

The method is developed for calculation of electronic properties of an ensemble of metal nanoclusters with the use of cluster perturbation theory. This method is applied to the system of gold nanoclusters. The Greens function of single nanocluster is obtained by ab initio calculations within the framework of the density functional theory, and then is used in Dyson equation to group nanoclusters together and to compute the Greens function as well as the electron density of states of the whole ensemble. The transition from insulator state of a single nanocluster to metallic state of bulk gold is observed. [ABSTRACT FROM AUTHOR]

Abstract: The carrier-density dependence of the photoemission spectrum of the Holstein many-polaron model is studied using cluster perturbation theory combined with an improved cluster diagonalization by Chebychev expansion. [Copyright &y& Elsevier]