[Pw_forum] Want to calculate optical properties within pwscf-dfpt.

[Stefano Baroni]

Time dependent DFPT is implemented in a not-yet-public version of QE,  
following the method explained in JCP 128, 154105 (2008).
It will be released in the next few months - stay tuned

SB

On Jan 2, 2009, at 5:38 PM, Hongsheng Zhao wrote:

> Dear PWSCF users,
>
> I want to konw is it possible to use PWSCF to do some DFPT  
> calculations to obtain the optical properties, such as dielectric  
> functions, electro-optic coefficient, and nonlinear optical  
> coefficient of a system presently?
>
> Regards,
> -- 
> Hongsheng Zhao <zhaohscas at yahoo.com.cn>
> Xinjiang Technical Institute of Physics and Chemistry
> Chinese Academy of Sciences
> GnuPG DSA: 0xD108493
> 2009-1-3
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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