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 L 2,3 -edge in SrTiO 3 as probed by XAS, and the Mg L 2,3 -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 arXiv:1010.0025v1 [cond-mat.mtrl-sci] 30 Sep 2010Recently there has been considerable progress in the theory of optical response beyond the independent-particle approximation. 1 For example, methods based on time-dependent density-functional theory (TDDFT) and the GW/Bethe-Salpeter Equation (GW/BSE) approach have been extensively studied. 1-4 While computationally simpler than the BSE, TDDFT is currently limited by approximations to the exchange-correlation functional. On the other hand, the GW/BSE approach includes an explicit treatment of quasi-particle effects within Hedin's GW self-energy approximation 5 and particle-hole interactions, both of which are often crucial to a quantitative treatment. In the GW approximation the electron self-energy is related to the product of the one-electron Green's function and screenedCoulomb interaction, which are respectively denoted by symbols G and W . A number of codes based on these approaches have been developed both for periodic materials 6-8 and other systems. 9,10Calculations of core-level spectra, on the other hand, pose additional theoretical challenges. Core-hole effects, energy-dependent damping, self-energy shifts, and atomic multiplet effects all complicate the theory. Consequently relatively few GW/BSE treatments presently exist. [11][12][13] To address these challenges, we present here a hybrid GW/BSE approach for periodic systems encompassing x-ray absorption spectra (XAS) and related core-excitation spectra. Our BSE Hamiltonian also accounts for atomic-multiplet effects in the spectra.Since our implementation includes self-consistent potentials for a given system, it improves on multiplet approximations that rely on crystal-field parameters. Also, although our approach is designed for periodic systems, aperiodic systems can be modeled using supercells.However, the method is limited to a range of order 10 2 eV above a given core threshold.Thus the method is complementary to the real-space Green's fu...