[Pw_forum] inqure about the theory of infrared spectrum calculation

[xu yuehua]

hello L.F.Huang

Thank you for your reply. and maybe you have read the reference you give me.


and is that theory used in PWSCF code?

---------- Forwarded message ----------
From: lfhuang <lfhuang at theory.issp.ac.cn>
Date: 2009/12/21
Subject: Re: [Pw_forum] inqure about the theory of infrared spectrum
calculation
To: pw_forum <pw_forum at pwscf.org>


 Dear Y. H. Xu:
P. Umari's papers are worthy of being refered to, e.g.:
P. Umari, A. Pasquarello, "Infrared and Raman spectra of disordered
materials from first principles" Diamond & Related Materials vol 14,
p1255-1261 (2005). Or the references therein.
The relevent papers citing these papers shall be not hard to trace.

Best Wishes
Yours Sincerely
L.F.Huang
Other papers shall be
> Date: Sun, 20 Dec 2009 20:56:35 +0800
> From: xu yuehua
> Subject: [Pw_forum] inqure about the theory of infrared spectrum
> calculation
> To: PWSCF Forum
> Message-ID:
>
> Content-Type: text/plain; charset="iso-8859-1"
 >
> hi everyone here:
>
> i am seeking some literature or paper about infrared intensity calculation

> in PWSCF, can anyone tell me
>
> where is it available.
>
> thank you !
>
> --
> Yuehua Xu
> Group of Computational Condensed Matter Physics,
> National Laboratory of Solid State Microstructures and Department of
> Physics,
> Nanjing University,
> Nanjing 210093,
> P. R. China
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------
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L.F.Huang(黄良锋) ph.D candidate, DFT and phonon physics
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-- 
Yuehua Xu
Group of Computational Condensed Matter Physics,
National Laboratory of Solid State Microstructures and Department of
Physics,
Nanjing University,
Nanjing 210093,
P. R. China
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