AB-INITIO INCLUSION OF ELECTRON-HOLE ATTRACTION - APPLICATION TO X-RAY-ABSORPTION AND RESONANT INELASTIC X-RAY-SCATTERING

This work demonstrates a numerically feasible, yet realistic, calculat ional method for incorporating electron-core-hole interactions (core-h ole effects) in the Bethe-Salpeter equation in solids, without recours e to tight-binding or analogous basis-set approximations. The method i ncludes ab initio treatments of separate electron and hole dynamics an d electron-hole interactions. The method is used to treat x-ray absorp tion (XAS), resonant inelastic x-ray scattering (RIXS), and core-hold excitons. Materials studied include LiF, NaF, KF, graphite, diamond, a nd h-BN.