[Wien] calculation of electron-phonon coupling constant

[Peter Blaha]

With the telnes3 module you can calculate core-loss including 
relativistic effects and q-dependency. Eventually core-hole calculations 
are necessary.
With the optic module also VLEED can be simulated. Standard problems of 
DFT (gap, missing excitonic effects) are of course present and can be 
partly overcome using DFT+U, mBJ, or hybrid-DFT; or even GW and BSE - 
which are unfortunately very expensive.

Regards
Peter Blaha

Am 19.08.2022 um 10:43 schrieb Mathew Peet:
> Dear Peter,
> 
> What's the possibility of and state of the art for calculation of energy 
> loss spectra for electron microscopy?
> 
> Best wishes,
> 
> Mathew
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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