QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: narin on October 9, 2019, 17:13

Title: Simple graphene nanoribbon inelastic transmission spectrum
Post by: narin on October 9, 2019, 17:13

Hi

I've tried the transmission spectrum of a simple zigzag graphene nanoribbon and obtained the transmission spectrum as expected. I now want to compute the inelastic transmission spectrum (i.e. transmission spectrum with the effects of phonons), how can I make this calculation in QuantumATK?

Thanks in advance...

Title: Re: Simple graphene nanoribbon inelastic transmission spectrum
Post by: Petr Khomyakov on October 9, 2019, 20:32

Please take a look at this tutorial, https://docs.quantumatk.com/tutorials/inelastic_current_in_si_pn_junction/inelastic_current_in_si_pn_junction.html and the manual for theoretical background and usage examples, https://docs.quantumatk.com/manual/Types/InelasticTransmissionSpectrum/InelasticTransmissionSpectrum.html.

Title: Re: Simple graphene nanoribbon inelastic transmission spectrum
Post by: narin on October 10, 2019, 11:04

Hi,

I tried the attached script for calculating the inelastic transmission spectrum of a very short graphene nanoribbon and it seems to take hundreds of hours. Is there a problem with my script or does the inelastic transmission spectrum takes hunderds of hours in ATK?

Thanks...

Title: Re: Simple graphene nanoribbon inelastic transmission spectrum
Post by: Petr Khomyakov on October 10, 2019, 12:13

Accounting for inelastic scattering is computationally-expensive indeed.