Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-17 Thread Abderrahmane Reggad
Thanks again Dr Gavin for the explanation Since the total potential Vt is calculated by the program lapw0, we can find in the repertory SRC_lapw0 how the diiferent parts are implemented and their formulas. -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse:

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-17 Thread Abderrahmane Reggad
Thanks again Dr Gavin for the explanation Since the total potential Vt is calculated by the program lapw0, we can find in the repertory SRC_lapw0 how the diiferent parts are implemented and their formulas. On other side, I think the new library LIBXC contains all the formulas of the didderent

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-16 Thread Gavin Abo
From what I see at that link, the exchange-correlation energy is given by: Exc = Ex + Ec (1) The exchange-correlation potential [ http://susi.theochem.tuwien.ac.at/events/ws2015/Tran-talk_xc.pdf (slide 5) ] is: Vxc = d(Exc)/d(rho) (2) Plugging (1) into (2): Vxc = d(Ex + Ec)/d(rho) (3)

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-16 Thread Abderrahmane Reggad
Yes I have read this subject but I am looking the formulas of GGA(PBE) functional Dr gavin has given a reference for the formulas for the energy parts but i am still waiting for the potential parts. Thank you Dr Gerhard for the effort Best regards -- Mr: A.Reggad Laboratoire de Génie Physique

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-16 Thread Fecher, Gerhard
Did you read and understand https://en.wikipedia.org/wiki/Local-density_approximation ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-16 Thread Abderrahmane Reggad
Thank you Dr Gavin for your ansswer It's what I am looking for . What about the formulas of the potentials Pc and Px? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-15 Thread Gavin Abo
On page 111 in section 7.1.3 of the WIEN2k 16.1 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ], there is: XC_PBE : GGA PBE [Perdew et al., 1996] That is the article: J. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys.

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-14 Thread Abderrahmane Reggad
Thank you Mr Boulet for you reply. I have already done this search and I couldn't find the formulas implemented in the wien2k code for the functional PBE. Pc(pbe),Px(pbe),Ec(pbe) and Ec(pbe)? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse:

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-14 Thread Pascal Boulet
Hello, just google « pbe density functional » and you will get the reference to the relevant paper. Best regards, Pascal Le 13 janv. 2017 à 19:46, Abderrahmane Reggad a écrit : > Dear wien developpers > > I need the formulas of the correlation and exchange potentials