Efficient analytic continuation approach to Bethe–Salpeter excitation spectra in selected energy windows

Abstract

We explore the merits of building the Bethe–Salpeter absorption spectrum in a specific energy range using analytic continuation techniques. Specifically, we calculate iteratively a few ᾱ̄(zk) polarizability tensors for a coarse set of (zk) frequencies in the complex-plane. These data allow the construction of a continued-fraction representation for ᾱ̄(z) that is used to calculate the absorption spectrum close to the real energy axis in the desired energy range. The number and location of these sampling complex frequencies are discussed. The importance of building a continued-fraction representation of the full polarizability tensor with matrix-valued coefficients is emphasized. We show how to extract the poles of the continued fraction as a tool for analyzing the resulting spectra. We study as examples the valence excitations of a paradigmatic dipeptide, the C60 fullerene and its [6,6]-phenyl-C61-butyric acid methyl ester derivative, together with the description of the surface plasmon resonance of the Ag20 silver cluster. Furthermore, the high-energy C60 X-ray absorption spectrum is explored.