[Pw_forum] RPA+EXX in PWscf

[Stefano de Gironcoli]

Dear Yun-Peng Wang, Abdesalem HOUARI, dear All,

    EXX+RPA is a quite interesting approach to be explored but it very 
far from being released publicly, because  there are a number of 
important issues to be addressed before it can be used by anyone as a 
black box, in particular we are working on the calculation of the scf 
RPA potential. It is yet to be explored the quality of the approximation 
in critical systems and how important the self consistency is. A number 
of things have to be understood before we can release it publicly.
    So:
    If you are interested in applying it to some applications, forget it 
for the next 5-10 yrs (I'm possibly exaggerating, some bright young 
people will join the effort later this year).
    If you are interested in working on its development and you have a 
strong background in electronic structure and/or scientific coding... 
let's talk about.
    If you are interested to systems with significant vdW interaction 
you should try to use vdw-DF functionals and keep an eye on future 
developments.

Stefano de Gironcoli

On 01/12/2012 04:58 PM, Abdeslam Houari wrote:
> Hi;
> In the QE-4.3.2, that I'm using, and according to EXX-Example, there are only: HF, PBE0, B3LYP and HSE-EXX which are implemented.
> We wish eally to know if the the RPA-EXX has been or not ?!!
>
> =======================================
> Abdesalem HOUARI
> -------------------------------------------------------------------------------------------
> Department of physics, Theoretical Physics Laboratory
> University of Bejaia-06000. Algeria.
> E-mail: abdeslam.houari at univ-bejaia.dz&  habdslam at yahoo.fr
> https://sites.google.com/site/houariabdeslam/homepage
> Phone: +213 34 21 53 04
> Fax: +213 34 21 59 86
> Cell phone: +213 551 36 29 01 (emergency only !!)
> ========================================
>
>
> --- En date de : Jeu 12.1.12, Peter Wang<yunpengwang at live.com>  a écrit :
>
> De: Peter Wang<yunpengwang at live.com>
> Objet: Re: [Pw_forum] RPA+EXX in PWscf
> À: "PWSCF Forum"<pw_forum at pwscf.org>
> Date: Jeudi 12 janvier 2012, 15h47
>
> thanks! once I have response, I will told you and all the members here.
>
> Yun-Peng
>
> -----原始邮件-----
> From: Axel Kohlmeyer
> Sent: Thursday, January 12, 2012 10:44 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] RPA+EXX in PWscf
>
> 2012/1/12 Peter Wang<yunpengwang at live.com>:
>> Hi:
>>
>> I found RPA+EXX has been implemented in QE, see this paper: H. Nguyen, et
>> al., Phys. Rev. B 79, 205114 (2009). However, I found nothing related to
>> RPA+EXX in manual or examples. My question is, does the RPA+EXX
>> implementation been released? Which version? Any manual? Any example?
> you should direct this kind of questions first
> to the (corresponding) author of the paper,
> don't you think?
>
> axel.
>
>