Bethe-Salpeter Equation Calculations of Core Excitation Spectra

We present a hybrid approach for GW/Bethe-Salpeter Equation (BSE) calculations of core excitation spectra, including x-ray absorption (XAS), electron energy loss spectra (EELS), and nonresonant inelastic x-ray scattering (NRIXS). The method is based on ab initio wavefunctions from the plane-wave pseudopotential code ABINIT; atomic core-level states and projector augmented wave (PAW) transition matrix elements; the NIST core-level BSE solver; and a many-pole GW self-energy model to account for final-state broadening and self-energy shifts. Multiplet effects are also accounted for. The approach is implemented using an interface dubbed OCEAN (Obtaining Core Excitations using ABINIT and NBSE). To demonstrate the utility of the code we present results for the K-edges in LiF as probed by XAS and NRIXS, the K-edges of KCl as probed by XAS, the Ti L2,3-edge in SrTiO3 as probed by XAS, and the Mg L2,3-edge in MgO as probed by XAS. We compare the results to experiments and results obtained using other theoretical approaches. PACS numbers: 78.70.Dm, 78.20.Bh, 71.15.Qe 1 ar X iv :1 01 0. 00 25 v1 [ co nd -m at .m tr lsc i] 3 0 Se p 20 10