Bethe-Salpeter Equation Calculations of Core Excitation Spectra

Details Bethe-Salpeter Equation Calculations of Core Excitation Spectra Bethe-Salpeter Equation Calculations of Core Excitation Spectra

2010-09-30

arxiv.org/abs/1010.0025v1

Physics

Condensed Matter

Materials Science

Scientific paper

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 non-resonant inelastic x-ray scattering (NRIXS). The method is based on {\it 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.

Affiliated with

Also associated with

No associations

Rating

Bethe-Salpeter Equation Calculations of Core Excitation Spectra does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Bethe-Salpeter Equation Calculations of Core Excitation Spectra, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Bethe-Salpeter Equation Calculations of Core Excitation Spectra will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-327044