« previous next »
Pages: [1]   Go Down

Author Topic: NEB with device configuration possible?  (Read 3184 times)

0 Members and 1 Guest are viewing this topic.

Offline exenGT

  • Regular QuantumATK user
  • **
  • Posts: 12
  • Country: us
  • Reputation: 0
    • View Profile
NEB with device configuration possible?
« on: September 12, 2017, 21:32 »
Hi All,

Just wondering if nudged elastic band (NEB) calculation with device configuration is possible? (e.g. atom diffusion across the interface of a heterojunction)

Thanks!
Logged

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: NEB with device configuration possible?
« Reply #1 on: September 13, 2017, 08:08 »
Yes, you can combine NEGF and NEB using ATK.
Logged
Pages: [1]   Go Up
« previous next »