The ABINIT Users Mailing List ( CLOSED )

[Chol-Jun Yu <yucj@ghi.rwth-aachen.de>]

Dear Prof. Ghosez,

thank you so much for your information about the IR and Raman spectra. I 
understood the procedure how to calculate these quantities by DFPT.

Well, however I still have question. I found some other literatures for 
calculating the IR and Raman spectrum.
1) In the JCP 125,194524, 2006, they calculate the spectra from the 
Fourier transform of the total polarization autocorrelation function.
2) In the J Comput Chem 23,895,2002, they adopted the time-dependent 
perturbation theory to calculate them.

The question is these methods including DFPT are equal or not. And do 
you think it is possible to calculate them using classical MD?

With best regards,
Chol-Jun

Philippe GHOSEZ wrote:
> Dear Chol-Jun,
>
> yes indeed, this is directly accessible within ABINIT.
> You can look at the following papers :
>
> *** for the formalism related to IR reflectivity spectra :
>
> - X. Gonze and C. Lee,
> PHYSICAL REVIEW B 55, 10355 (1997).
>
> and Raman spectra :
> *
> *- Nonlinear optical susceptibilities, Raman efficiencies, and 
> electro-optic tensors
> from first-principles density functional perturbation theory
> M. Veithen, X. Gonze, and Ph. Ghosez
> PHYSICAL REVIEW B 71, 125107 (2005)
>
> *** for applications on different types of systems look for instance at :
>
> - Theoretical determination of the Raman spectra of MgSiO3 perovskite
> and post-perovskite at high pressure
> Caracas R, Cohen, E
> GEOPHYSICAL RESEARCH LETTERS   33,   L12S05   (2006)
>
> - Raman spectra and lattice dynamics of cubic gauche nitrogen
> Caracas R
> JOURNAL OF CHEMICAL PHYSICS   127 , 144510   (2007)
>
> - First-principles calculations of the nonlinear optical 
> susceptibilities and Raman
> scattering spectra of lithium niobate
> P Hermet, M Veithen and Ph Ghosez
> J. Phys.: Condens. Matter 19 (2007) 456202
>
> - Raman and infrared spectra of multiferroic bismuth ferrite from first 
> principles
> P. Hermet, M. Goffinet, J. Kreisel, and Ph. Ghosez
> PHYSICAL REVIEW B 75, 220102 R (2007)
>
> - Raman Scattering in Crystalline Oligothiophenes: A Comparison between 
> Density
> Functional Theory and Bond Polarizability Model
> P. Hermet, N. Izard, A. Rahmani, and Ph. Ghosez
> J. Phys. Chem. B 2006, 110, 24869-24875
>
> For more examples you should certyainly search also for more papers by
> Razvan CARACAS.
>
> Best wishes,
>
> Philippe.
>
> --------------------------------------------------
> Prof. 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
> --------------------------------------------------


--
Chol-Jun Yu
Computational Materials Engineering (CME)
Institute of Minerals Engineering (GHI)
Center for Computational Engineering Science (CCES)
RWTH Aachen University (RWTH)
Jülich-Aachen Research Alliance (JARA)
D-52064 Aachen, Mauerstrasse 5,
Tel: +49-241-80-94989
Fax: +49-241-80-92271