Bethe-Salpeter equation calculations of core excitation spectra

• Published in: Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2011-03, Vol.83 (11), Article 115106
• Main Authors: Vinson, J, Rehr, J J, Kas, J J, Shirley, E L
• Format: Article
• Language: English
• ISSN: 1098-0121; 1550-235X
• DOI: 10.1103/physrevb.83.115106

We present a hybrid approach for 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 wave functions 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 self-energy model to account for final-state broadening and self-energy shifts. Multiplet effects are also approximately 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 edge in SrTiO as probed by XAS, and the Mg L edge in MgO as probed by XAS. These results are compared with experiment and with other theoretical approaches.