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forum:data:2021:impurity_model_with_multiple_ligand_shells [2021/11/26 10:47] – Created from the form at forum:start Ruiwen Xieforum:data:2021:impurity_model_with_multiple_ligand_shells [2021/11/29 20:53] (current) – removed Ruiwen Xie
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-====== Impurity model with multiple ligand shells ====== 
-;;# 
-asked by [[mailto:ruiwen.xie@tu-darmstadt.de|Ruiwen Xie]] (2021/11/26 10:47) 
-;;# 
-== == 
-<WRAP center box 100%> 
-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, 
-<code> 
--- 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 
-</code> 
- 
-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 
-</WRAP> 
- 
-~~DISCUSSION|Answers~~ 
  

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