#Quantumwise atkpython import full
More specifically, the most important improvement is that ATK now makes full use of sparse matrices for the evaluation and storage of the electron-phonon coupling elements. The errors you experienced are due to the fact that the tutorial was strongly outdated (it was done using ATK 2015.1), and did not reflect anymore the current implementation of the methods based on the Boltzmann Transport Equation to calculate the phonon-limited mobility. In a device calculation in ATK, the channel material is treated at the atomistic level, so it is not necessary to set any dielectric constant. One more question is if I want to do device simulation to get IV in monolayer MoS2 MOSFET, how do I set the dielectric constant for monolayer MoS2?ĭevice characteristic should be affected by dielectric constant of channel material MoS2. To enable the use of a solvent dielectric constant, you should use a Possion solver other than FFT and FFT2D, for example "Multi-Grid" If the solvent_dielectric_constant = 1, it means that the region around the material you simulate is vacuum.Īnd if I use plane wave basis set instead of LCAO, I found that I cannot modify variable 'solvent_dielectric_constant'. You should set the value of the dielectric constant according to that of the solvent, not that of the material you want to simulate.
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Then, 'solvent_dielectric_constant' is for material?įor example, if I have MoS2, then, I need to set dielectric constant of MoS2 to 'solvent_dielectric_constant'?