I am interested in studying material heat transport using Density Functional Theory. Searching, I found a work1 about using ab initio equilibrium molecular dynamics (AIMD) as implemented in QuantumEspresso (QE) software.

I already used/tested QE for other simpler calculations and I found it very hungry about hardware resources (RAM memory and hard disk space).

Are there other codes capable to do DFT quantum simulation of atomic heat transport?

  1. A. Marcolongo, P. Umari and S. Baroni. Microscopic theory and quantum simulation of atomic heat transport. Nature Phys 12, 80–84 (2016) (DOI: 10.1038/nphys3509) (preprint here)
  • $\begingroup$ Are you looking for something like this? If so I will make this an answer $\endgroup$
    – Thomas
    Jul 30, 2020 at 5:45
  • $\begingroup$ Are you interested in the electronic contribution or the phononic (lattice) contribution (or both)? $\endgroup$ Aug 4, 2020 at 0:35
  • $\begingroup$ @PhilHasnip, I am interested in calculate thermal properties like thermal conductivity. $\endgroup$
    – Camps
    Aug 4, 2020 at 22:40
  • $\begingroup$ Total thermal conductivity? Just the electronic contribution? Just the phonon contribution? I'm asking because it affects how you might model it efficiently. $\endgroup$ Aug 6, 2020 at 0:23
  • $\begingroup$ @PhilHasnip, as complete as possible :) $\endgroup$
    – Camps
    Aug 7, 2020 at 10:16

3 Answers 3



One can use DFT plus NEGF to simulating these properties. For example, you can use QuantumATK to realize your simulation.

  • 1
    $\begingroup$ +1. But it's a bit short (like a comment rather than an answer). Please elaborate if you don't mind to do so. $\endgroup$ Aug 17, 2020 at 14:41

PHtrans (TBtrans)

In the latest TBtrans release (4.1 and beyond) one can also do phonon-transport based on NEGF methods.

Essentially the NEGF equations for phonons are largely the same (with some minor differences) and will allow one to perform transport calculations of phonons using dynamical matrices as calculated from other codes.

Currently the supporting Python script sisl can read the dynamical matrix from GULP and write to PHtrans conforming input options to do phonon-transport. We are working on extracting the DFT related dynamical matrices, but still work to do.

Disclaimer: I am the author of both sisl and PHtrans



κALDo is a python-based versatile and scalable opensource software to compute phonon transport in crystalline and amorphous solids. κALDo uses the real space Quasi-Harmonic Green-Kubo (QHGK) approach and three different solvers of the linearized Boltzmann Transport Equation (BTE): direct inversion, self-consistent, and relaxation time approximation and runs on GPUs and CPUs using Tensorflow. Using the Atomic Simulation Environment, κALDo can calculate the inter atomic force constants using several ab initio and molecular dynamics codes, thus enabling the use of first-principles DFT, empirical forcefields and semi-empirical tight- binding.

You can download the code here. Documentation is available here. Original paper is available at arxiv

Tutorials to experiment with kaLDO can be run using Google Colab

  1. Thermal transport calculation for the silicon crystal using the BTE
  2. Thermal transport calculation for the silicon amorphous using the QHGK method

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