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forum:data:2026:respes_in_quanty [2026/03/12 05:43] – Created from the form at forum:start ted trewickforum:data:2026:respes_in_quanty [2026/03/12 06:03] (current) – Changed RIXS to AUGER for the reader's clarity ted trewick
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-I would like to calcuate resonant X-ray photoemission spectra in Quanty. The resonance in question is between a normal XPS process and and auger-like process, e.g. for the d-f resonance of Yb: +I would like to calculate resonant X-ray photoemission spectra in Quanty. The resonance in question is between a normal XPS process and and auger-like process, e.g. for the d-f resonance of Er: 
-\[4d^{10}4f^13 \xrightarrow{h\nu}  4d^{10}4f^12\] +\[4d^{10}4f^{11} \xrightarrow{h\nu}  4d^{10}4f^{10}\] 
-\[4d^{10}4f^13 \xrightarrow{h\nu} 4d^{9}4f^14\xrightarrow{e^2/r} 4d^{10}4f^12\]+\[4d^{10}4f^{11} \xrightarrow{h\nu} 4d^{9}4f^{12}\xrightarrow{e^2/r} 4d^{10}4f^{10}\]
  
 The first process is trivial in quanty: The first process is trivial in quanty:
 +<code>
 XPSSpectra , XPSResponse = CreateSpectra(finalstate.Hamiltonian, T_4f, groundstate.psiList[1], {{'Emin',-2}, {'Emax', 10}, {'NE', 1200}, {'Gamma', 0.1}}) XPSSpectra , XPSResponse = CreateSpectra(finalstate.Hamiltonian, T_4f, groundstate.psiList[1], {{'Emin',-2}, {'Emax', 10}, {'NE', 1200}, {'Gamma', 0.1}})
 XPSSpectra.Print({{"file", "Sm4d4f_XPS.dat"}}) XPSSpectra.Print({{"file", "Sm4d4f_XPS.dat"}})
 +</code>
 Where T_4f is a list of annihilation operators on the 4f shell. Where T_4f is a list of annihilation operators on the 4f shell.
 For the second process I have: For the second process I have:
- +<code> 
-RIXSSpectra, RIXSResponse = CreateResonantSpectra(+AUGERSpectra, AUGERResponse = CreateResonantSpectra(
     augerstate.Hamiltonian, finalstate.Hamiltonian, T_4d4f_xyz[1], T_4f, groundstate.psiList[1], {     augerstate.Hamiltonian, finalstate.Hamiltonian, T_4d4f_xyz[1], T_4f, groundstate.psiList[1], {
         -- {"restrictions1", augerstate.StartRestrictions}, {"restrictions2", finalstate.StartRestrictions},         -- {"restrictions1", augerstate.StartRestrictions}, {"restrictions2", finalstate.StartRestrictions},
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         {"Emin2",-2}, {"Emax2",10}, {"NE2",1200}, {"Gamma2",0.1},         {"Emin2",-2}, {"Emax2",10}, {"NE2",1200}, {"Gamma2",0.1},
     })     })
-RIXSSpectra.Print({{"file", "Sm4d4f_RIXS.dat"}})+AUGERSpectra.Print({{"file", "Sm4d4f_AUGER.dat"}}) 
 +</code>
  
 However this is problematic as the photoexciation operator produces a totally imaginary spectrum in the first axis, and so there can be no Fano resonance (which gives RESPES it's name) when the two spectra are combined. However this is problematic as the photoexciation operator produces a totally imaginary spectrum in the first axis, and so there can be no Fano resonance (which gives RESPES it's name) when the two spectra are combined.
  
 Are these the wrong operators, or am I making a more fundamental mistake? Are these the wrong operators, or am I making a more fundamental mistake?
 +
 Many thanks, Many thanks,
-Ted Trewick 
  
 +Ted Trewick
  
  
-I have pasted a MWE of the calculation below: 
  
 +I have pasted the calculation below:
 +<code>
 NF = 10 + 14 NF = 10 + 14
 NB = 0 NB = 0
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-RIXSSpectra, RIXSResponse = CreateResonantSpectra(+AUGERSpectra, AUGERResponse = CreateResonantSpectra(
     augerstate.Hamiltonian, finalstate.Hamiltonian, T_4d4f_xyz[1], T_4f, groundstate.psiList[1], {     augerstate.Hamiltonian, finalstate.Hamiltonian, T_4d4f_xyz[1], T_4f, groundstate.psiList[1], {
         -- {"restrictions1", augerstate.StartRestrictions}, {"restrictions2", finalstate.StartRestrictions},         -- {"restrictions1", augerstate.StartRestrictions}, {"restrictions2", finalstate.StartRestrictions},
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         {"Emin2",-2}, {"Emax2",10}, {"NE2",1200}, {"Gamma2",0.1},         {"Emin2",-2}, {"Emax2",10}, {"NE2",1200}, {"Gamma2",0.1},
     })     })
-RIXSSpectra.Print({{"file", "Er4d4f_RIXS.dat"}})+AUGERSpectra.Print({{"file", "Er4d4f_AUGER.dat"}})
  
 +-- combine the two spectra i.e. |AUGERSpectra+XPSSpectra|^2 (I've been doing that in python, not the problem here)
 +</code>
 </WRAP> </WRAP>
  
 ~~DISCUSSION|Answers~~ ~~DISCUSSION|Answers~~
  

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