Core binding energies of solids with periodic EOM-CCSD

TL;DR

This paper demonstrates the application of periodic EOM-CCSD to calculate core binding energies in solids, achieving accuracy comparable to molecular calculations and providing insights into computational methods for solid-state spectroscopy.

Contribution

The study extends EOM-CCSD methods to periodic solids, providing benchmark core binding energies with composite corrections and analyzing low-scaling approximations.

Findings

Achieved ~2 eV accuracy for core binding energies in solids.

Periodic EOM-CCSD performs similarly to molecular cases.

Low-scaling approximation yields ~3 eV errors, with reduced computational cost.

Abstract

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.