A Wannier orbital based method for resonant inelastic x-ray scattering simulation

We report an algorithm for simulating oxygen K-edge RIXS for weakly correlated systems, using maximally localized Wannier functions as the basis set. The N-electron wavefunctions are formulated using single Slater determinants, and many-body effects are treated explicitly at the dipole matrix element level. The simulated results for oxygen K-edge RIXS from solid state Li₂CO₃ matches well with the experimental data. Aside from being efficient and reasonably accurate, this algorithm also shows potential to extend to more complex RIXS problems. (paper)