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NSLS-II / edrixs

An open source toolkit for simulating RIXS spectra based on ED
https://nsls-ii.github.io/edrixs
GNU General Public License v3.0
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Ben Zager found issues in some of the Slater parameters #199

Open mpmdean opened 9 months ago

bzager commented 9 months ago

@mpmdean In edrixs/atom_data/Ni.json, I noticed that the values of F2dd and F4dd for 3d9 2p5 (and all other 3d9 configurations) are the same as the values for 3d8, i.e. 12.234 and 7.598. I believe that the values for 3d9 2p5 should instead be 13.005 and 8.084 (from page 156 of https://arxiv.org/abs/cond-mat/0505214, which are the values used in Quanty). Although I could be misinterpreting something and I know these parameters are sometimes kept constant between initial and intermediate states.

mpmdean commented 9 months ago

It's possible that these are set like this because the d9 configurations are unaffected by multiparticle interactions in view of having only one hole. It is probably nonetheless appropriate to correct this.

shenmidelin commented 9 months ago

It's possible that these are set like this because the d9 configurations are unaffected by multiparticle interactions in view of having only one hole. It is probably nonetheless appropriate to correct this.

Yes, for d9 configuration, these values are not very important.