Dear Xavier,
> Can I use the values obtained with Turbo_Lanczos to plot the other optical > properties (refractive index, extinction coefficient, absorption, loss > function, reflectivity, and conductivity) by applying the equations in M > Jubair et al 2019 J. Phys. Commun. 3 055017 or should I use different methods? Yes, you can do that. But I recommend you to check carefully other literature for various levels of theory/approximations for computing the optical properties of molecules and solids. One good reference is https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.74.601 BTW, there is the turboEELS code in the TDDFPT package to compute the loss function. 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: José Xavier <[email protected]> Sent: Saturday, May 27, 2023 1:56:49 AM To: Quantum ESPRESSO Users Forum; Iurii TIMROV Subject: Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3) Dear Dr. Timrov, Thank you again for your help. So, since the aim was to compare the absorption curve obtained with epsilon.x, turbo_Lanczos, and turbo_Davidson, the value was relevant. Ok. One last question. Can I use the values obtained with Turbo_Lanczos to plot the other optical properties (refractive index, extinction coefficient, absorption, loss function, reflectivity, and conductivity) by applying the equations in M Jubair et al 2019 J. Phys. Commun. 3 055017 or should I use different methods? For example, the refractive index is obtained by: n(ω) = 1/(2)**1/2 [(ε1(ω)**2 - ε2(ω)**2)**1/2 - ε1(ω)]**1/2 Thanks for your help Xavier Universidade Federal do Rio Grande do Norte
_______________________________________________ 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
