Dear Tapas Kar:
In my opinion, you may need some analytical derivation after DFT
calculations. I have calculated the semiclassical transport properties of the
electrons in graphene. First, I calculated the band structure and
electron-phonon interactions by PWSCF, and then I derived the transport
properties using Boltzmann equation. Because the band structure of graphene is
not complicated, it is not hard for me to understand the physics and calculate
the transport properties. May these can be helpful to you. In addition, please
put your own affiliation at the bottom of you email, because that is a
netiquette.
Best Wishes!
L. F. Huang
> Date: Wed, 24 Jun 2009 14:40:44 -0600
> From: Tapas Kar
> Subject: [Pw_forum] Electronic thermal conductivity
> To: "pw_forum at pwscf.org"
> Message-ID:
>
> Content-Type: text/plain; charset="us-ascii"
>
> Hello,
> I want to estimate "Electronic thermal conductivity" or electronic
> contribution to thermal conductivity of some metallic nanotubes. Any
> suggestion how to do such calculation using QM-(such as DFT) methods.
> Thanks
> Tapas
------
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L.F.Huang(???) lfhuang at theory.issp.ac.cn
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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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