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

Abstract

We report one algorithm for simulating oxygen $K$-edge RIXS for weakly correlated systems, using maximally localized Wannier functions as the basis set. The $N$-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 $K$-edge RIXS for solid state Li${}_2$CO${}_3$ matches well with the experimental data. Besides being efficient and reasonably accurate, this algorithm also shows potential to extent to more complex RIXS problems.

References in corpus (4)

• Efficient implementation of core-excitation Bethe Salpeter equation calculations
• Spectroscopic Signature of Oxidized Oxygen States in Peroxides
• Accurate X-Ray Absorption Predictions for Transition Metal Oxides: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory
• Using RIXS to uncover elementary charge and spin excitations in correlated materials

Cited by in corpus (2)

• Spectroscopic Signature of Oxidized Oxygen States in Peroxides
• CleaRIXS: A Fast and Accurate First-Principles Method for Simulation and Analysis of Resonant Inelastic X-ray Scattering