[Pw_forum] Excitation of inorganic materials

[Amin Mirzai]

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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