« previous next »
Pages: [1]   Go Down

Author Topic: Geometry optimization under electric field  (Read 3895 times)

0 Members and 1 Guest are viewing this topic.

Offline exenGT

  • Regular QuantumATK user
  • **
  • Posts: 12
  • Country: us
  • Reputation: 0
    • View Profile
Geometry optimization under electric field
« 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
Logged

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: Geometry optimization under electric field
« Reply #1 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
Logged

Offline exenGT

  • Regular QuantumATK user
  • **
  • Posts: 12
  • Country: us
  • Reputation: 0
    • View Profile
Re: Geometry optimization under electric field
« Reply #2 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?
Logged

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: Geometry optimization under electric field
« Reply #3 on: March 12, 2018, 10:00 »
Yes, I think it can.
Logged
Pages: [1]   Go Up
« previous next »