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Impurity model with multiple ligand shells
asked by Ruiwen Xie (2021/11/26 10:47)
Dear Quanty developer,
When I was trying out the tutorial contributed by Robert Green in the workshop regarding the impurity model with multiple ligand shells (https://www.quanty.org/workshop/heidelberg/october_2019/programme, R. Green, tutorial on models beyond multiplet ligand field theory), I noticed that in the script comment,
-- Impurity model with multiple ligand shells -- Utilizes an elliptical hybridization function --Now the hybridization part of the Hamiltonian if(LigandGeometry == "Chain") then --For the chain geometry, the 3d shell couples to the first ligand --and the chain of ligands are coupled with hopping t=Bandwidth/4 Hamiltonian = Hamiltonian + Veg * OppVeg + Vt2g * OppVt2g + --hopping from 3d to first ligand BandWidth / 4.0 * (OppVegL + OppVt2gL) --ligand-ligand hopping XASHamiltonian = XASHamiltonian + VegF * OppVeg + Vt2gF * OppVt2g + --hopping from 3d to first ligand BandWidth / 4.0 * (OppVegL + OppVt2gL) --ligand-ligand hopping
My question is, is BandWidth/4, the factor 1/4, from the layout of hybridization operator (each shell has 4 neighbours)? And the comment line mentions elliptical hybridization function, from where I can see that it is elliptical? I do not get why it is elliptical from the current script.
Thanks a lot for your time!
Best Regards, Ruiwen