First-principles, real-time-cumulant, and Bethe-Salpeter-equation calculations fully capture the detailed satellite structure that occurs in response to the sudden creation of the core hole in both photoemission and x-ray absorption spectra of the transition-metal compounds $\mathrm{SrTi}{\mathrm{O}}_3$ and rutile $\mathrm{Ti}{\mathrm{O}}_2$. Analysis of the excited-state, real-space charge-density fluctuations betrays the physical nature of these many electron excitations that are shown to reflect the materials’ solid-state electronic structure and chemical bonding. This first-principles development of the cumulant-based core hole spectral function is generally applicable to other systems and should become a standard tool for all similar spectroscopic analysis going beyond the quasiparticle physics of the photoelectric effect.

• Received 7 February 2020
• Revised 3 May 2020
• Accepted 15 May 2020

DOI:https://doi.org/10.1103/PhysRevB.101.245119