Author Topic: Hybrid functional approximation  (Read 3689 times)

0 Members and 1 Guest are viewing this topic.

Offline ramkrishna

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 253
  • Country: us
  • Reputation: 5
    • View Profile
Hybrid functional approximation
« on: July 25, 2013, 07:41 »
Dear Sir,
      Can you please tell me whether any Hybrid functional approximation is used in DFT calculation or not? If not, is it possible to implement it??

Regards
Ramkrishna

Offline zh

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: Hybrid functional approximation
« Reply #1 on: July 26, 2013, 03:01 »
No hybrid functional approximation is implemented at the current version.  The computational cost for the hybrid functional calculation of a bulk or molecular system is quite expensive. Since the number of atoms in a two-probe device system is much larger than a bulk or molecule system, it becomes quite challenging or un-feasible to perform the hybrid functional calculation for a two-probe device system. It may be more desirable to try the low-cost but moderately accurate functional, e.g., LDA+U, self-interaction correction, and so on.

Offline ramkrishna

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 253
  • Country: us
  • Reputation: 5
    • View Profile
Re: Hybrid functional approximation
« Reply #2 on: July 26, 2013, 07:50 »
Dear Sir,
      Thank you for your reply. I am trying to understand the Hubbard U model and trying the input of LDA+U through the tutorial http://www.quantumwise.com/documents/tutorials/latest/NiO_LDA_U/index.html/ . It is written that "Set the Hubbard U for the Ni-3d orbital to 4.6 eV" however in the new version (12.8.2) I am not getting this option (I think the tutorial is based on the older version). Can you please let me know how to implement this U value in the current version?

What is the difference between the onsite and dual U? Please explain about these terms.

And if you discuss about the self-interaction correction and how to implement this in ATK calculations then it will also be helpful for me.

Regards
Ramkrishna
« Last Edit: July 26, 2013, 09:11 by ramkrishna »