Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
forum:data:2026:respes_in_quanty [2026/03/12 05:50] – Fixed incorrect formatting ted trewickforum:data:2026:respes_in_quanty [2026/03/12 06:03] (current) – Changed RIXS to AUGER for the reader's clarity ted trewick
Line 5: Line 5:
 == == == ==
 <WRAP center box 100%> <WRAP center box 100%>
-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 Er:+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:
 \[4d^{10}4f^{11} \xrightarrow{h\nu}  4d^{10}4f^{10}\] \[4d^{10}4f^{11} \xrightarrow{h\nu}  4d^{10}4f^{10}\]
 \[4d^{10}4f^{11} \xrightarrow{h\nu} 4d^{9}4f^{12}\xrightarrow{e^2/r} 4d^{10}4f^{10}\] \[4d^{10}4f^{11} \xrightarrow{h\nu} 4d^{9}4f^{12}\xrightarrow{e^2/r} 4d^{10}4f^{10}\]
Line 17: Line 17:
 For the second process I have: For the second process I have:
 <code> <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},
Line 24: Line 24:
         {"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> </code>
  
Line 30: Line 30:
  
 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
  
Line 160: Line 162:
  
  
-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},
Line 167: Line 169:
         {"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> </code>
 </WRAP> </WRAP>

You are here: Quanty - a quantum many body script language » Forum » data » 2026 » RESPES in quanty

Print/export