QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rebeda on October 17, 2019, 08:17

Title: Re: Script file for running batch job (quantum atk 2019.03)- reg.
Post by: rebeda on October 17, 2019, 08:17

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

Title: Re: Script file for running batch job (quantum atk 2019.03)- reg.
Post by: Petr Khomyakov on October 17, 2019, 22:57

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.

Title: Re: Extended DFT-NEGF-LOE formalism- reg.
Post by: rebeda on October 23, 2019, 11:19

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

Title: Re: Script file for running batch job (quantum atk 2019.03)- reg.
Post by: Petr Khomyakov on October 25, 2019, 10:49

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.

Title: Re: Script file for running batch job (quantum atk 2019.03)- reg.
Post by: rebeda on October 25, 2019, 20:45

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

Title: Re: Script file for running batch job (quantum atk 2019.03)- reg.
Post by: Petr Khomyakov on October 26, 2019, 09:13

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