[Pw_forum] about the quantum tunneling of diffusing atoms

[lfhuang]

Dear Prof. Baroni:
    Thank you for your kind attention!
    Yes, I totally agree with you. But the coordinates for the "quantum tunneling" are different from that for the
 adiabatic diffusion, and it seems not easy to find to fulfil the realistic processes. So what I need now is well accepted model to find this kind of coordinates. I have found some papers related to quantum tunneling, but I am still wondering: are there some widely accepted model to find the configurations for quantum tunneling? Could you please introduce me some good papers related or expertise advice? 
Thank you very much!
Best Wishes!
Yours Sincerely
L. F. Huang
 
> From: Stefano Baroni 
> 
> Dear LF Huang,
> 
> no code will ever be a substitute of common sense. What you need is  
> simply the potential energy (i.e. "total energy" in the usual DFT  
> parlance) of a system, as a function of the coordinates of the  
> diffusing atom. As simple (or as complicated) as that!
> 
> Stefano
> 

> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
> Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
> stefanobaroni (skype)
> 
> La morale est une logique de l'action comme la logique est une morale  
> de la pens?e - Jean Piaget
> 
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
> 

------
======================================================================
L.F.Huang(黄良锋) lfhuang at theory.issp.ac.cn
======================================================================
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-328(office)
Fax: 86-551-5591434
Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn    (website of our institute)
======================================================================


-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090331/8b95cec9/attachment.htm