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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
