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

Chunjing Jia : ; Journal of Physics: Conference Series, 10/01/19.

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Abstract:

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.