An Equation-of-Motion Coupled Cluster Singles and Doubles Approach to Auger-Meitner Spectra Based on the One-Center Approximation

Abstract

A robust and computationally efficient methodology to compute Auger decay rates is presented that combines equation-of-motion coupled cluster singles and doubles two-particle Auger density matrices (also known as two-particle Dyson matrices) with precalculated bound-continuum integrals from atomic calculations, known as the one-center approximation. Illustrative applications include KLL Auger electron spectra (AES) of several small and medium-sized molecules.