[QE-users] Reg - Absorption spectrum study

[Iurii TIMROV]

Dear Vivek,


I used turbo_eels.x to compute the absorption spectrum (Im(eps)) for bulk Bi: https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.3.033210



Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Vivek Christhunathan <vivekppn at gmail.com>
Sent: Wednesday, April 27, 2022 11:15:21 PM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] Reg - Absorption spectrum study

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
[https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ]
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