QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on January 30, 2019, 09:25

Title: Plane-wave_HSE06
Post by: Dipankar Saha on January 30, 2019, 09:25

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

What is EXX operator ?

Best_
Dipankar

Title: Re: Plane-wave_HSE06
Post by: Ulrik G. Vej-Hansen on January 30, 2019, 10:03

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

Title: Re: Plane-wave_HSE06
Post by: Petr Khomyakov on January 30, 2019, 10:49

Quote from: Dipankar Saha on January 30, 2019, 09:25

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.

Title: Re: Plane-wave_HSE06
Post by: Dipankar Saha on January 30, 2019, 12:23

Okay, I understand! .... Thank you  :)