Author Topic: Relaxation of devices using the OptimizeDeviceConfiguration  (Read 3878 times)

0 Members and 1 Guest are viewing this topic.

Offline asma

  • Regular QuantumATK user
  • **
  • Posts: 15
  • Country: ae
  • Reputation: 0
    • View Profile
I built my device , then I noticed that I need to perform device relaxation. So I'm following the steps in the below link:
https://docs.quantumwise.com/tutorials/optimize_device_configuration/optimize_device_configuration.html

My questions are:
Why do we need to relax the device?
The papers I'm using as a reference are using DFT for device relaxation which is taking a looong time and not even finishing?!
Using ATK forcefield gave me quick relaxed device?
How can I make sure that my device relaxation is correct?

Thanks


Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
Re: Relaxation of devices using the OptimizeDeviceConfiguration
« Reply #1 on: October 30, 2018, 15:25 »
Strain in devices may affect their properties, this is why one needs a device in its relaxed, equilibrium state. You have to compute forces acting on individual atoms to see if they are small enough. The latter certainly means that you have to set tolerance for forces that you think is acceptable. 

« Last Edit: October 30, 2018, 16:22 by Petr Khomyakov »

Offline asma

  • Regular QuantumATK user
  • **
  • Posts: 15
  • Country: ae
  • Reputation: 0
    • View Profile
Re: Relaxation of devices using the OptimizeDeviceConfiguration
« Reply #2 on: October 31, 2018, 10:03 »
I got it. Thanks for your reply.