[Pw_forum] about the quantum tunneling of diffusing atoms

Stefano Baroni baroni at sissa.it
Tue Mar 31 08:07:01 CEST 2009

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!


On Mar 31, 2009, at 7:38 AM, lfhuang wrote:

> Dear Tone Kokalj:
> First thank you for your kind attention to my previous poster:  
> "about the logical parameter use_masses in IONS
> card" Now I have another question: How to calculate the potential  
> barrier for the quantum tunneling of diffusing
> atoms in PWSCF? Any technical method suggested ? If PWSCF can't  
> calculate this kind of things, where should I
> get a start to edit the code ?
> PS: In an excellent paper: P. G. Sundell etc., PRL 92, 155901, the  
> authors found a "symmetrically weighted" method
> to calculate the "coincidence configuration".
> Best Wishes!
> Yours Sincerely
> L. F. Huang
> ------
> ======================================================================
> 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)
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Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

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