Examples

Here we outline the examples available.

Examples from our CPC paper

The original examples from our Computer Physics Communications paper 1 are kept in our GitHub repository. These are scripts that compute XAS and RIXS for particular physical models including:

• Single atom model for Ni. See Ref. 1 section 5.1.

• A two-site Ir-Ir cluster model. See Ref. 1 section 5.2. This allows the modeling of dimer excitations in RIXS where electrons transition between atoms. We used this model in our manuscript on Ba5AlIr2O11. 2

• Anderson impurity model. See Ref. 1 section 5.3. This addresses Ba2YOsO6.

Extended examples

Additional examples are available here. Thus far we have addressed.

• Single atom and Anderson impurity models for Ba2YOsO6.

• Two-site cluster for Ba3InIr2O9.

• Single atom model for La2NiO4 taken from Ref. 3 extended to show how spin direction can influence XAS and RIXS spectra.

• Single atom model for LaNiO3 heterostructures taken from Ref. 4.

• Heavy fermion example for plutonium O-edge

• Single atom model for pyrochlore iridates taking into account differently oriented octahedra.

• Single atom model for O-edge RIXS on URu2Si2 from including both 5f and 5d orbitals from Ref. 5.

• Single atom model for L-edge RIXS on URu2Si2 from Ref. 6.

Footnotes

1(1,2,3,4)

Y. Wang et al., Comput. Phys. Commun 243, 151-165 (2019)

2

Y. Wang et al., Phys. Rev. Lett. 122, 106401 (2019).

3

G. Fabbris et al., Phys. Rev. Lett. 118, 156402 (2017)

4

G. Fabbris et al., Phys. Rev. Lett. 117, 147401 (2016)

5

L. Andrew Wray et al., Phys. Rev. Lett. 114, 236401 (2015)

6

Y. Wang et al., Phys. Rev. B 96, 085146 (2017)