Dear QE users and developers,

I was wondering if you could elaborate on possibility of modeling absorption 
spectra of inorganic materials/molecules using TDDFPT module of QE. There are 
many discussion regarding insufficiency of TDDFT itself to model charge 
transfer and corresponding issues with excitation.  on top of that, when I went 
through excitation papers I have found out, most excitation papers are done on 
organic molecules such as methane and etc. This is also true in case of QE 
TDDFPT examples.

Hence, is it possible to model absorption spectra of complex inorganic molecule 
such as Y2SiO5 with TDDFPT module or in the larger context TDDFT itself?

Thanks in advance,

With kind regards,

Amin Mirzai

PhD candidate

Division of Mechanics

Lund University

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