[Pw_forum] Excitation of inorganic materials

Amin Mirzai amin.mirzai at mek.lth.se
Tue Feb 20 12:42:32 CET 2018

Dear Giuseppe,

Thanks very much for the hint.



From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Sent: Tuesday, February 20, 2018 10:22:14 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Excitation of inorganic materials

Dear Amin
I'm not an expert of excitations in periodic systems, but this paper

J. Chem. Phys. 129, 034101 (2008)

suggests that meaningful results can be obtained in periodic systems
(as well as in charge-transfer isolated systems) by applying TDDFT
with EXX kernels. AFAIK such EXX kernels are implemented in TDDFPT,
but they are likely very expensive. Moreover, I do not know if speedup
tricks such as ecutfock and ACE have been implemented yet.

Quoting Amin Mirzai <amin.mirzai at mek.lth.se>:

> 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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