[Pw_forum] Absorption Spectra

Iurii Timrov itimrov at sissa.it
Wed Jun 10 10:40:58 CEST 2015

You can find the answer in this paper:

Osman Baris Malcioglu, Ralph Gebauer, Dario Rocca, Stefano Baroni, 
"turboTDDFT – A code for the simulation of molecular spectra using the 
Liouville–Lanczos approach to time-dependent density-functional 
perturbation theory", Computer Physics Communications 08/2011; 
182(8):1744-1754. DOI:10.1016/j.cpc.2011.04.020

As I have previously reported in the '[Pw_forum] Optical Properties 
Problem', you have to perform Lanczos calculations in 3 directions 
(X,Y,Z) in order to obtain S (the oscillator strength) which is 
proportional to the absorption coefficient. See the documentation of 
TDDFPT and the examples provided together with the code. Use units=2 in 
order to obtain the absorption coefficient as a function of the 
wavelength in nm.



On 2015-06-10 09:49, Amreen Bano wrote:
> I have got the Chi vs Omega plot but I want to calculate the
> absorption spectra with wave number.
> how do i get it.
>  Thanks in advance.
> --
> Amreen Bano
> Department of Physics,
> Barkatullah University,
> Bhopal-462 026
> +91-9993515955
> banoamreen.7 at gmail.com
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Dr. Iurii TIMROV
Postdoctoral Researcher
SISSA - International School for Advanced Studies
Condensed Matter Sector
Via Bonomea n. 265,
Trieste 34151, Italy
(+39) 04 03 78 74 77

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