[QE-users] [SPAM] Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

[José Xavier]

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