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I would like to calculate the thermal transport coefficients like Thermal Conductivity, Seebeck coefficient etc for thermoelectric 0 D systems (quantum dots, nanoclusters ..etc).

For bulk materials, there is a package called BoltzTraP that uses the output of Quantum ESPRESSO to calculate these coefficients.

Is there any such package (preferably open-source) that calculates such properties for 0 D systems?

Thanks in advance :)

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  • $\begingroup$ This might be a naive comment, but in what sense is there transport in a 0D system? Do you mean a small finite system like a quantum dot? $\endgroup$ – taciteloquence Jan 12 at 16:22
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    $\begingroup$ @taciteloquence Yes! Aren't quantum dots considered 0 D at least in the experimental setting, that's why I've referred to them as so in my question. If that's leading to some confusion, I'll change it. $\endgroup$ – Anoop A Nair Jan 12 at 16:54
  • $\begingroup$ The excitons in a QD are 0D but the QD itself is not 0D. $\endgroup$ – Nike Dattani Jan 13 at 10:16
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    $\begingroup$ @NikeDattani That's right! I've used the term 0D so as to encompass systems which are aperiodic in all 3 dimensions. I'm not too happy about the way I've phrased it either. The question could've been changed to something like "How to calculate transport coefficients for aperiodic systems" but then it brings in vagueness. Feel free to edit it. Nothing is coming to my mind now regarding a different way to rephrase it. :) $\endgroup$ – Anoop A Nair Jan 13 at 10:29
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From the standpoint of simulations, a quantum dot would be more like a smallish 3D system. Depending on the number of atoms in the qdot, it could be simulated directly. You would simply need set up an isolated arrangement of atoms. Some DFT programs allow you to turn off periodic boundary conditions (PBC), otherwise, you might simply leave the PBC on, but make the box big enough that the interactions between neighboring qdots can be neglected.

It might be more challenging to simulate a large quantum dot, one with too many atoms to directly solve using methods like DFT. These so-called mesoscale systems are challenging because they aren't well described by infinite-size approximations (like PBC), but they are too big to study as finite-size systems.

I am not very familiar with any of the details of specific DFT codes (like Quantum ESPRESSO), so hopefully someone more knowledgeable can answer with the specific considerations for how to set this up.

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