Author Topic: optimization  (Read 1667 times)

0 Members and 1 Guest are viewing this topic.

Offline naash

  • Regular QuantumATK user
  • **
  • Posts: 12
  • Reputation: 0
    • View Profile
optimization
« on: January 18, 2012, 06:08 »
does applying constrain in the first two layer of an electrode during optmization affect tranport behavior of a system when we calculate the tranmission properties o0f the same system

Offline kstokbro

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 392
  • Reputation: 13
    • View Profile
    • QuantumWise
Re: optimization
« Reply #1 on: January 18, 2012, 16:30 »
This is very system dependent, it is not possible to give a general answer.
Check the reference below to see the effect of surface relaxation for a specific system

Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(1 1 1) surfaces via thiol and thiolate bonds

K. Stokbro, Computational Materials Science Volume 27, Issues 1–2, March 2003, Pages 151–160