[Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.

[Gabriele Sclauzero]

Il giorno 29/lug/2011, alle ore 17.42, chengyu yang ha scritto:

> Dear Dr. Marzari and all,
>          Thanks very much. I will try wannier . Here are some other questions, 
>           1.If I want to do research on the properties of carbon nanotube/metal system, I saw them using NEGF , but I didn't see NEGF package in Quantum Espresso, does this mean I should try other codes like SIESTA?

As you already know (from your previous email), ballistic transport calculations can be performed with the PWcond code in the QE package. PWcond does not use NEGF technique, if you want to use that you will need to move to another code (for instance, the Want code should be directly interfaced with PWscf).

>           2.If I want to research the conductivity properties of carbon nanotube/metal system under magnetic field, which code should I use?Can Quantum Espresso handle this?

I don't believe this has been considered/implemented so far.


> I learned a little about the quantum transport, but I still didn't find the right code to deal with such a complicated proplem.
>           Sorry I am a newie in this field, and I don't have quite a strong physics background. 

Before dealing with a complicated physics problem it sounds reasonable to first acquire a solid background and start with simpler problems, don't you think so?


HTH

GS

>           Thank you again. 
>          
> Chengyu Yang
> Materials Science and Engineering,University of Central Florida
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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