QuantumATK Forum
QuantumATK => Questions and Answers => Topic started by: Lopa on January 14, 2020, 07:53

I am using QATK ver 2016.4 perpetual licence.
We have used Brenner (ASAP) potential parameter set for calculating the classical potential of a phonon (for SiNR and GeNR). Tersoff SiGe potential set is used with frozen phonon method. To calculate the phonon properties, i.e. forces and dynamical matrix 180 small displacements measuring 0.01 Ǻ are applied. The heat current is calculated considering the contribution of both electron and phonon. The transport calculations are carried out with the Landauer theory and the nonequilibrium Green’s function (NEGF) framework in Atomistix Tool Kit (ATK).
Is WKB approximation valid under such a scenario?

I am using QATK ver 2016.4 perpetual licence.
Is WKB approximation valid under such a scenario?
How is this question related to QuantumATK? QuantumATK has no methodology based on a semiclassical WKB approximation. To the best of my knowledge, WKB has a very limited range of validity for modern electron (quantum) transport problems, where quantum effects are important.