[Pw_forum] Range separated hybrid functional in Quantum ESPRESSO

[Paolo Giannozzi]

You may have a look at the "Gaussian-PBE" hybrid, singularity-free XC
functional. In order to add a new functional, iIf you do not plan to use
libxc, you have to modify Modules/funct.f90 and flib/*functionals.f90. Note
however that this is sufficient for the "DFT" part only; the exact (or
whatever it is) exchange part, found in PW/src/exx.f90, is a different
animal.

Paolo

On Wed, Aug 19, 2015 at 12:15 AM, Zhenfei Liu <bruin.liu at outlook.com> wrote:

> Dear developers and users,
>
> I would like to explore the use of range separated hybrid functional in
> quantum espresso for some systems. I know the HSE is implemented, but it
> only has short-range exact exchange. I am wondering if there are already,
> or if there are plans to implement some functionals with long-range exact
> exchange, such as the optimally-tuned range-separated hybrid functionals.
>
> If not, I would like to make such an attempt myself, as I naively thought
> the necessary ingredients (range separation and exchange integrals) are
> already there within the code and one needs to pick the right ones and
> carefully combine them to make a functional. I mainly looked
> Modules/funct.f90, Modules/libxc.f90, and Modules/libxc_funct.f90. Are
> these three files the ONLY places that one needs to modify if one wants to
> create a user-defined functional? I searched the mailing list, and it looks
> to me there is one post from Paolo that briefly discussed this, but no
> extensive documents are present. Could someone please provide some
> suggestions?
>
> Thank you very much!
>
>
> Zhenfei Liu
> Lawrence Berkeley National Lab, USA
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150820/5da777f9/attachment.html>