Plane-wave_HSE06

[Dipankar Saha]

Hi,
Do you have any tutorial which shows results calculated using  "ATK-DFT Plane-wave_HSE06"?

What is EXX operator ?

Best_
Dipankar

[Ulrik G. Vej-Hansen]

No, not yet. We are using it internally, but it is too early to say which form we will use when presenting the examples.

The methodology used in our implementation is described here: https://docs.quantumwise.com/manual/technicalnotes/hybrid_functionals/hybrid_functionals.html

[Petr Khomyakov]

What is EXX operator ?

As described in the manual, we have implemented the HSE hybrid functional form as in the reference papers. The default parameter set refers to the HSE06 hybrid functional, i.e., 25% of EXX and screening parameter of 0.11 Bohr-1.

Note that the fraction of EXX and the screening parameter value can not be changed in the GUI, but can be easily modified in the script, see the manual for details. In that sense, you can design your own HSE, e.g., HSE03, or any other that would suite your calculation needs.

[Dipankar Saha]

Okay, I understand! .... Thank you