[Pw_forum] Re : Thermal conductivity and Gruneisen parameters

[Bertrand SITAMTZE]

Dear  Payam,

Thermal conductivity could be obtained through velocity autocorrelation function 
after running molecular dynamics (CP in QE).( See the book of Frenkel and Smith
on page 90). Note that this requires additional postprocessing calculations.

As for Gruneisen parameters, one could calculate the specific heat through QHA and the bulk modulus with PW, then use the relationship between them. (See the book of L. Anderson on equations of state, starting from page 6).

Hope this helps.

******************************
Bertrand SITAMTZE YOUMBI, Ph D
Laboratory of Material Sciences
University of Yaoundé I-Cameroon 


--- En date de : Mar 16.8.11, Payam Norouzzadeh <payam.norouzzadeh at gmail.com> a écrit :

De: Payam Norouzzadeh <payam.norouzzadeh at gmail.com>
Objet: [Pw_forum] Thermal conductivity and Gruneisen parameters
À: pw_forum at pwscf.org
Date: Mardi 16 août 2011, 21h44

Dear QE users

I'm wondering if anybody knows how to calculate thermal conductivity and also Gruneisen parameters by QE. 
I haven't seen any example file or document about above mentioned quantities.

Does anybody know a good document about them?

Best regards,Payam Norouzzadeh


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