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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Sign up to join this communityBoth 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?
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.