These papers describe what can be computed using the TDDFPT module of QE: - Computer Physics Communications Volume: 182 Article Number: 1744 Published: APR 2011
- Computer Physics Communications Volume: 185 Article Number: 2080 Published: MAR 2014 - Computer Physics Communications Volume: 196 Article Number: 460 Published: 4 JUNE 2015 - Computer Physics Communications Volume: 280 Article Number: 108500 Published: 2022 HTH 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-boun...@lists.quantum-espresso.org> on behalf of José Xavier via users <users@lists.quantum-espresso.org> Sent: Saturday, April 1, 2023 6:25:03 PM To: users@lists.quantum-espresso.org Subject: [QE-users] [SPAM] Calculate optical properties with Ultrasoft PPs Dear QE users, I want to calculate optical properties (dielectric function, refractive index, conductivity, reflectivity, and loss function) of a cristal. Most tutorials show how to do it using epsilon.x. However, is there another way using TD-DFT with some of the turbo-packages? What can I do to obtain these properties? Thanks for your help.
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