[gpumd] Is there any method to calculate thermal conductivity using Einstein relation??

  • From: "소순성" <soonsung2001@xxxxxxxxxx>
  • To: <gpumd@xxxxxxxxxxxxx>
  • Date: Thu, 9 Jan 2020 14:50:25 +0900

Dear Fan,

Always, Thank you for using this great GPUMD.

Here , I have a question.
I saw some literature by Kinaci 
with title "On calculation of thermal conductivity from Einstein relation in 
equilibrium molecular dynamics,  J. Chem. Phys. 137, 014106 (2012)"
which deals with the treatment of Einstein relation for thermal conductivity 
calculation.

So I wonder if I can calculate thermal conductivity using Einstein relation, 
not Green-Kubo method,
Is there any method using GPUMD? or is there not yet?

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