Optical properties, Core-level spectroscopy, GW and BSE

Guide on how to calculate the Elnes Spectroscopy of Li2CO3 structure

To download the guide click on the following link: https://github.com/quentinstoyel/wien2k-elnes-guide

Optical and Spectroscopic Calculations

To download the calculation click on the link below: http://susi.theochem.tuwien.ac.at/events/ws2017/notes/Laskowski_optic-xas.pdf

Core loss spectra (EELS, XAS)

To download the lecture click on the link below: http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/XAS_EELS.pdf�…

Core-Level spectroscopy: Experiments and first-principles calculations

To download the lecture click on the link below: http://susi.theochem.tuwien.ac.at/events/ws2015/Core-spec-Yamamoto-short.pdf

Core level spectroscopy: XPS, XAS, EELS, XES (XSPEC, TELNES)

To download the lecture click on the following link http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Blaha_xas_e…

About core-hole calculations for XSPEC or TELNES (P. Blaha)

1) You need to make a sizable supercell !!! Maybe start with 16 atoms/cell, but 64 or more are even better. It is WRONG to make a core-hole calcul…

Calculating Mg K-XANES in MgO

To learn about the XANES spectroscopy check the following link http://ssrl.slac.stanford.edu/conferences/workshops/srxas2011/presentations/sarangi…

Calculation of the dichroic spectra (XMCD ) of the magnetite using Wien2k code