Re: Script file for running batch job (quantum atk 2019.03)- reg.

[rebeda]

Dear Sir,

With reference to the attached script file made for running batch job using ATK (version:2015.1) , will you please provide the new script file for execution of QuantumATK 2019.03 in batch?

Waiting for your kind reply..

Regards,
Rebeda

[Petr Khomyakov]

Jobs can be submitted through the Job Manager in QuantumATK-2019.03. You may also use the Job Manager to generate a script for submitting jobs directly on a remote machine.

[rebeda]

Dear Sir,

LOE approximations is ideal for molecular system with weak electron-phonon coupling and whose density of states vary slowly around the Fermi energy .

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.72.201101

Will this still hold good for the Extended DFT-NEGF-LOE formalism??

Regards,
Rebeda

[Petr Khomyakov]

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, where the LOE method is applied to a non-molecular system.

[rebeda]

Thank you for your reply..!!!!
 In the paper (link given below) they have used the LOE method for BDT (benzenedithiol) molecular junction. So, will this still hold good for the Extended DFT-NEGF-LOE formalism??

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.081405


Regards,
Rebeda

[Petr Khomyakov]

The theory in the PRB mentioned is implemented in QuantumaTK, see  the manual at https://docs.quantumatk.com/manual/Types/InelasticTransmissionSpectrum/InelasticTransmissionSpectrum.html.