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
par
Dear Matthew,
I suggest that you better define your question.
* Do you mean core losses, near-edge or extended, low loss, aloof
spectroscopy or phonons?
* Do you mean local and/or single atom as in STEM, or averaged?
* Are you asking about ALCHEMI & simulations with dynamical terms being
included?
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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Thank you ,Prof.Peter Blaha.I only noticed the formula inside. The rationality
of the data inside is really questionable. I will continue to study it again.
Thank you very much.
-- --
??:
Well, it was 20 years ago when I did such RMTA calculations and I cannot
really remember all details.
For the phase shift you have to look up the formulae and also for N1(1)
I do at the moment not fully understand the details as given in the
paper you cited.
But for sure, all those quantities
Dear Users of Wien2k
I want to continue to ask about the calculation of electron ion scattering
matrix element < I^2 >. As I can find some details in the
https://wien.zeus.theochem.tuwien.ac.narkive.com/ffod74Mc/calculation-of-electron-phonon-coupling-constant.
But I still have some problem.
1.W
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