The ABINIT Users Mailing List ( CLOSED )

[Philippe Ghosez <Philippe.Ghosez@ulg.ac.be>]

Dear Zhang,

it is indeed possible to compute Raman spectra with ABINIT. Raman susceptibilities 
can be obtained by linear response and are provided in ANADDB.

** For more informations about the computation of Raman spectra you can refer to  :

- Veithen M, Gonze X, Ghosez P
Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory 
PHYSICAL REVIEW B 71 (12): Art. No. 125107 MAR 2005 
<x-tad-bigger>
</x-tad-bigger>- Hermet P, Izard N, Rahmani A, and Ghosez P.
Raman scattering in crystalline oligothiophenes: A comparison between density functional theory and bond polarizability model 
JOURNAL OF PHYSICAL CHEMISTRY B 110 (49): 24869-24875

- M. Veithen, PhD Thesis available at :  
http://www.phythema.ulg.ac.be/Books/PhD-M.Veithen.pdf


** For practical aspects you can refer to the following ABINIT tutorial :
The lesson on static non-linear properties 

Best wishes,

Philippe.


On 20 Feb 2007, at 17:59, Zhang, Waigen wrote:

> Dear abiniters,
>  I have a quick question that can I use abinit to calculate the Raman spectra?
>  If yes,is there any example or tutorial for doing that?
>  Thanks a lot.
>
>  Zhang 
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Philippe GHOSEZ
Universite de Liege
Institut de Physique, Bat. B5
Allee du 6 aout, 17
B- 4000 Sart Tilman
BELGIUM

Phone : ++(32) (0)4-366.36.11
Fax   : ++(32) (0)4-366.36.29
E-mail: Philippe.Ghosez@ulg.ac.be

http://www.ulg.ac.be/phythema
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