WIEN2k is an "ab initio" method. You cannot assign a certain number of
VALENCE electrons to a specific atom. Only core electrons are specific
to an atom and its occupation can be constraint.
The term "charge transfer insulator" describes a situation if the CBM
and VBM has states on different
>2) Slaters transistion state is a well known concept to calculate the
>XPS binding energy of a core state, where you would remove the excited
>electron from the system (it comes out and goes to the detector). It has
>NOTHING to do in EELS , where the excited electron stays in the system
>(except
I'll add a few statements about core-EELS:
1) Core hole: In principle we want to simulate the excitation of ONE
core electron into the conduction band. Thus one should create a big
supercell (as big as possible, at least 64 atoms) and put a full core
hole (I guess this was NOT yet mentioned,
To my knowledge, the closest you can come is the LDA 1/2 method, and/or LDA
(or GGA) +U. These are related to what is called the "Slater-Janak
transition state approach", although not many people use it. My group found
it useful for VXPS spectra of some lanthanides, see DOI:
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