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<div>Dear Tapas Kar:
<BR>
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.
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Best Wishes!
<BR>
L. F. Huang
<BR>
</FONT><FONT color=#444444>> Date: Wed, 24 Jun 2009 14:40:44 -0600
<BR>
</FONT><FONT color=#444444>> From: Tapas Kar
<BR>
</FONT><FONT color=#444444>> Subject: [Pw_forum] Electronic thermal conductivity
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</FONT><FONT color=#444444>> To: "<A href=mailto:pw_forum@pwscf.org>pw_forum@pwscf.org</A>"
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</FONT><FONT color=#444444>> Message-ID:
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Content-Type: text/plain; charset="us-ascii"
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Hello,
<BR>
</FONT><FONT color=#444444>> 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.
<BR>
</FONT><FONT color=#444444>> Thanks
<BR>
</FONT><FONT color=#444444>> Tapas
<BR>
<BR>
------
<BR>
======================================================================
<BR>
L.F.Huang(黄良锋) <A href=mailto:lfhuang@theory.issp.ac.cn>lfhuang@theory.issp.ac.cn</A>
<BR>
======================================================================
<BR>
Add: Research Laboratory for Computational Materials Sciences,
<BR>
Instutue of Solid State Physics,the Chinese Academy of Sciences,
<BR>
P.O.Box 1129, Hefei 230031, P.R.China
<BR>
Tel: 86-551-5591464-328(office)
<BR>
Fax: 86-551-5591434
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Web: <A href=http://theory.issp.ac.cn target=_blank>http://theory.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our theory group)
<BR>
<A href=http://www.issp.ac.cn target=_blank>http://www.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our institute)
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======================================================================
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