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

TL;DR

This paper introduces an efficient Wannier orbital-based algorithm for simulating oxygen K-edge RIXS in weakly correlated systems, accurately matching experimental data and showing potential for complex applications.

Contribution

The paper presents a novel Wannier orbital-based method for RIXS simulation that explicitly treats many-body effects at the dipole matrix level.

Findings

Simulated RIXS spectra agree well with experimental data for Li₂CO₃.

The algorithm is efficient and suitable for complex RIXS problems.

Potential to extend to more complex RIXS systems.

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.