Many-pole model of inelastic losses in x-ray absorption spectra

Abstract

Inelastic losses are crucial to a quantitative analysis of x-ray absorption spectra. However, current treatments are semiphenomenological in nature. Here, a first-principles, many-pole generalization of the plasmon-pole model is developed for improved calculations of inelastic losses. The method is based on the GW approximation for the self-energy and real-space multiple-scattering calculations of the dielectric function for a given system. The model retains the efficiency of the plasmon-pole model and is applicable to both periodic and aperiodic materials over a wide energy range. The same many-pole model is applied to extended GW calculations of the quasiparticle spectral function. This yields estimates of multielectron excitation effects, e.g., the many-body amplitude factor ${S}_{0}^{2}$ due to intrinsic losses. Illustrative calculations are compared with other GW calculations of the self-energy, the inelastic mean free path, and experimental x-ray absorption spectra.