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Ben Zager found issues in some of the Slater parameters #199

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mpmdean opened this issue Dec 15, 2023 · 3 comments
Open

Ben Zager found issues in some of the Slater parameters #199

mpmdean opened this issue Dec 15, 2023 · 3 comments

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@mpmdean
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mpmdean commented Dec 15, 2023

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@bzager
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bzager commented Dec 16, 2023

@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
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mpmdean commented Dec 18, 2023

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
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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.

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