2025/07/31 by Ethan A. Vo, Timothy C. Berkelbach, Vo, Ethan A. +1
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Physics of Superconductivity and Magnetism
paper · pdf · doi:10.48550/arxiv.2508.00168
openalex publication_date 2025/07/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We report the core binding energies of K-edge and L-edge transitions in simple semiconducting and insulating solids using periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). In our all-electron calculations, we use triple zeta basis sets with core correlation, and we sample the Brillouin zone using up to 4x4x4 k-points. Our final numbers, which are obtained through composite corrections and extrapolation to the thermodynamic limit, exhibit errors of about 2 eV when compared to experimental values. This level of accuracy from CCSD is about the same as it is for molecules. A low-scaling approximation to EOM-CCSD performs marginally worse at lower cost, with errors of about 3 eV.