[QE-users] Reg - Absorption spectrum study

[Stefano Baroni]

It depends on the level of theory implemented in the codes you want to compare with. SB

> On 29 Apr 2022, at 14:09, Vivek Christhunathan <vivekppn at gmail.com> wrote:
> 
> Dear Stefano Baroni,
> 
> I apologise for not conveying the message clearly. To convert energy (eV) to wavelength (nm), I used the formula (nm = hc/eV), and I even made graphs like "Wavelength vs Absorption". My main concern is that if I use this approach (eels.x), will I be able to compare my results to other DFT results that have previously been published using VASP code and etc?
> 
> 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 Fri, Apr 29, 2022 at 11:41 AM Vivek Christhunathan <vivekppn at gmail.com <mailto: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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