English

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

Materials Science 2019-10-31 v1

Abstract

We report one algorithm for simulating oxygen KK-edge RIXS for weakly correlated systems, using maximally localized Wannier functions as the basis set. The NN-electron wavefunction is formulated using the single Slater determinant, and the many-body effect is treated explicitly at the dipole matrix element level. The simulated result of oxygen KK-edge RIXS for solid state Li2_2CO3_3 matches well with the experimental data. Besides being efficient and reasonably accurate, this algorithm also shows potential to extent to more complex RIXS problems.

Keywords

Cite

@article{arxiv.1810.02449,
  title  = {A Wannier orbital based method for resonant inelastic x-ray scattering simulation},
  author = {Chunjing Jia},
  journal= {arXiv preprint arXiv:1810.02449},
  year   = {2019}
}
R2 v1 2026-06-23T04:29:04.298Z