Dear Iurii, Thank you very much for your prompt response.
The provided paper is very useful. I have gone through the paper and the absorption graph of "Photon energy (eV) vs Absorption", but the study I am doing will require "Wavelength (nm) vs Absorption". I want your thoughts on, if I can make use of turbo_eels.x method to produce the graph such as "Wavelength (nm) vs Absorption" to study the absorption properties of the material. Because others have studied/predicted their materials absorption properties using the wavelength graph. I want to compare my absorption properties with them. Kind Regards, Vivek C __________________________________ Vivek Christhunathan PhD researcher Mechanical Engineering College of Engineering and Informatics Alice Perry Engineering Building National University of Ireland Galway, Ireland E-mail: [email protected] Phone: +353 899811181, +91 9600752742 On Wed, Apr 27, 2022 at 10:15 PM Vivek Christhunathan <[email protected]> wrote: > 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: [email protected] > Phone: +353 899811181, +91 9600752742 > >
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