[QE-users] Ab-Initio Thermal Transport

[Arihant Bhandari]

Respected QE users and developers,

I read the paper on calculating the thermal conductivity from the Density
Functional Theory (https://www.nature.com/articles/nphys3509). I am trying
to calculate the thermal conductivity for different systems using this
method. I do not have knowledge of how to do it with QE codes. I am unable
to find a detailed description of the thermal conductivity calculation in
the QE documentation.

The paper states that
"The methodology presented above has been implemented in the Quantum
ESPRESSO suite of computer codes: a Car–Parrinello (CP) AIMD trajectory is
first generated using the cp.x code; the energy flux is then evaluated
along this trajectory by an add-on to the pw.x code implemented using
several density-functional perturbation theory routines borrowed from the
ph.x code; the thermal conductivity is finally computed from the GK
relation, or the equivalent Einstein relation."

I am unable to follow this and do the computation. I will be very
grateful if someone can guide (for an amateur) to how to go about doing the
calculation or can provide a detailed documentation on how to do
the calculation (hands-on).

Thanks and regards
Arihant Bhandari
PhD student
Indian Institute of Technology Kanpur
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