[Pw_forum] optical properties

[Iurii Timrov]

Dear Sohail Ahmad,

Note that the current implementation of TDDFPT in Quantum ESPRESSO can 
be applied only for finite systems, using only a gamma point sampling of 
the Brillouin zone (K_POINTS {gamma}) and supercells. General k points 
sampling is not supported in TDDFPT (it is implemented but it was not 
extensively tested) - you can use it at your own risk.

The TDDFPT code (turbo_lanczos.x or turbo_davidson.x) produces a file 
*.plot in which you can find the information about the 
frequency-dependent absorption coefficient. Please have a look in the 
TDDFPT/Examples.

The description of the code is given here: X. Ge et al., Computer 
Physics Communications 185, 2080 (2014).

Greetings,
Iurii


On 2015-01-30 16:47, Sohail Ahmad wrote:
> Dear All
> I wish to calculate optical properties of mono layer of Transition
> metal di chalcogenides.
> I believe i have to use TDDFPT
> i successfully used epsilon.x to calculate imaginary and real part of
> dielectric function.
> My question is
> how to calculate refractive index, Refelectivity, Absorption 
> coefficient etc ?
> can anybody send me the link mentioning step by step or any one would
> like to share his experience >
> 
> Best Wishes
> Sohail
> King Khalid University
> Saudi Arabia
> 
> 
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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