[gpumd] Re: How to deal with the kinetic and potential parts of the heat current data.

  • From: "소순성" <soonsung2001@xxxxxxxxxx>
  • To: <gpumd@xxxxxxxxxxxxx>
  • Date: Sat, 2 Jan 2021 21:48:40 +0900

Thank you, Fan!

I have another question.

1. If I want to calculate thermal conductivity from NEMD using compute 
commands(jp, jk), does that analogy can be applied? 
2. I saw in your papar ( PHYSICAL REVIEW B 95, 144309 (2017)) that kappa(L) is 
expressed with Q_ext/2.
But it seems that I can use the heat current data Q from compute.out directly 
to calculate kappa(L) such that  kappa(L)=Q/(S)/(del_T). Am I right?

Soonsung So.


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