The electronic structure of small Hubbard molecules coupled between two noninteracting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated by a small cluster, so that the problem is reduced to that of a finite-size system comprising the molecule and clusters on both sides. The Hamiltonian parameters of the lead clusters are chosen such that their embedding potentials coincide with those of the semi-infinite leads on Matsubara frequencies. Exact diagonalization is used to evaluate the effect of Coulomb correlations on the electronic properties of the molecule at finite temperature. Depending on key Hamiltonian parameters, such as Coulomb repulsion, one-electron hopping within the molecule, and hybridization between molecule and leads, the molecular self-energy is shown to exhibit Fermi-liquid behavior or deviations associated with finite low-energy scattering rates. The method is shown to be sufficiently accurate to describe the formation of Kondo resonances inside the correlation-induced pseudogaps, except in the limit of extremely low temperatures. These results demonstrate how the system can be tuned between the Coulomb blockade and Kondo regimes.

• Received 30 August 2012

DOI:https://doi.org/10.1103/PhysRevB.86.205115