[Pw_forum] about the quantum tunneling of diffusing atoms

lfhuang lfhuang at theory.issp.ac.cn
Tue Mar 31 07:38:00 CEST 2009

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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