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?
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$\begingroup$ Does this answer your question? Tools for electronic transport calculations $\endgroup$– Cody AldazJul 27, 2020 at 15:34
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$\begingroup$ 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, 2020 at 16:04
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$\begingroup$ Does Boltzmann transport count? Codes like Boltztrap uses that but classical $\endgroup$– Thomas ♦Jul 28, 2020 at 1:09
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$\begingroup$ @Thomas maybe you can answer. Classical is fine. Doesn't have to be quantum. $\endgroup$– Nike DattaniJul 28, 2020 at 21:07
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2 Answers
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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.
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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.
