First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states

Abstract

Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of orbital relaxation upon creation of the core hole. As a result, LR-TDDFT calculated x-ray absorption near edge structure spectra needed to be shifted along the energy axis to match experimental data. We propose a correction scheme based on many-body perturbation theory to calculate the shift from first-principles. The ionization potential of the core donor st Show more