QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: exenGT on February 23, 2018, 05:26

Title: Geometry optimization under electric field
Post by: exenGT on February 23, 2018, 05:26

Hi All,

Is there a way in ATK to perform geometry optimization under a specified electric field?

Thanks,
Jingyang

Title: Re: Geometry optimization under electric field
Post by: Jess Wellendorff on February 26, 2018, 09:40

Depends on what sort of system you have in mind. If you are thinking of applying a field vertically across a 2D material, we have a tutorial on that: https://docs.quantumwise.com/tutorials/opening_a_band_gap/opening_a_band_gap.html (https://docs.quantumwise.com/tutorials/opening_a_band_gap/opening_a_band_gap.html)

Title: Re: Geometry optimization under electric field
Post by: exenGT on March 7, 2018, 14:06

Thank you very much for the tutorial! Can this method as described in the tutorial be applied to (1) bulk systems, and (2) device configuration?

Title: Re: Geometry optimization under electric field
Post by: Jess Wellendorff on March 12, 2018, 10:00

Yes, I think it can.