Both software I know that do electronic transport calculations (TranSIESTA and QuantumATK) , use Non-equilibrium Green's function (NEGF) method.

Are there other theoretical methods that can be used to calculate electronic transport properties?

  • $\begingroup$ Does this answer your question? Tools for electronic transport calculations $\endgroup$
    – Cody Aldaz
    Jul 27 '20 at 15:34
  • $\begingroup$ Hi @CodyAldaz. Not exactly. In that question I ask for tools (independent of theory used). In this one, I am asking for theories other than non-equilibrium Green's function. $\endgroup$
    – Camps
    Jul 27 '20 at 16:04
  • $\begingroup$ Does Boltzmann transport count? Codes like Boltztrap uses that but classical $\endgroup$
    – Thomas
    Jul 28 '20 at 1:09
  • $\begingroup$ @Thomas maybe you can answer. Classical is fine. Doesn't have to be quantum. $\endgroup$ Jul 28 '20 at 21:07

Boltzmann Transport

Transport of electrons in the presence of electric field and magnetic field can be described uisng Boltzmann transport equation. There are Classical and semi-classical formalisms and a detailed analysis can be found here.

Codes like BoltzTrap2, BoltzWann, LanTrap etc. have implemented BTE and can be used to study thermoelectric and electronic transport in materials.


I believe the plane-wave codes can utilise a form of the wave-function matching technique to calculate device modes coupled to scattering states in the bulk parts, see e.g. http://dx.doi.org/10.1103/PhysRevB.74.245404.


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