[QE-users] Reg - Absorption spectrum study

[Vivek Christhunathan]

Hello Everyone,

I tried to predict the absorption spectrum properties of pure and TM
cations -doped TiO2 by using turbo_davidson, turbo_lanczos, and epsilon.x
methods. But I could not bring results due to multiple issues with TDDFT
(i.e., PPs issues and metallic properties of the material issues, etc). To
study the absorption spectrum of TiO2, I used turbo_eels.x method and
produced fine graphs (wavelength vs absorption) whose values (such as
maximum absorption point and absorption edge) are in good agreement with
existing DFT work.

I'm wondering if I can use this absorption spectrum results in a research
paper. If any of you have done something similar (such as developing an
absorption spectrum using the turbo_eels.x approach) in your DFT work and
had it published in a journal, I request you please email me with more
details so that I can use it for citation. It would be very helpful for me
in my research.

Thanking you.

Kind Regards,

Vivek Christhunathan

PhD researcher

Mechanical Engineering

College of Engineering and Informatics

Alice Perry Engineering Building

National University of Ireland Galway, Ireland
E-mail: v.christhunathan1 at nuigalway.ie
Phone: +353 899811181, +91 9600752742
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