[QE-users] Reg - Absorption spectrum study

[Stefano Baroni]

I am very sorry to seem even ruder than I am, but it does not take any sophisticated code to convert an energy to a wavelength. A pocket calculator (or even paper and pencil) would do. This is explained in every elementary textbook in quantum mechanics that every user of every sophisticated code is strongly advised to study before even thinking of doing a quantum mechanics calculation of any sort. Stefano Baroni

> On 29 Apr 2022, at 12:41, Vivek Christhunathan <vivekppn at gmail.com> wrote:
> 
> 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: v.christhunathan1 at nuigalway.ie <mailto:v.christhunathan1 at nuigalway.ie>
> Phone: +353 899811181, +91 9600752742
> 
> 
> 
> On Wed, Apr 27, 2022 at 10:15 PM Vivek Christhunathan <vivekppn at gmail.com <mailto:vivekppn at gmail.com>> 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: v.christhunathan1 at nuigalway.ie <mailto:v.christhunathan1 at nuigalway.ie>
> Phone: +353 899811181, +91 9600752742
> 
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— 
Stefano Baroni - Trieste —  http://stefano.baroni.me <http://stefano.baroni.me/> 




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