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 <[email protected]> on behalf of Vivek Christhunathan <[email protected]> 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: [email protected]<mailto:[email protected]> Phone: +353 899811181, +91 9600752742 [https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ]
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
