2NIcola: > If I understand this correctly, it seems a less satisfactory answer that just having the uniform jellium background?
No. In particular, I have Cl- species in my system, but there is no way in common GGAs to keep an electron on chlorine -- due to self interaction the electron is too weakly bound (if any) to Cl and DFT gives a completely wrong, de-localized solution for an extra electron. Neutralizing background will simply eat up the field of this delocalized electron and I'll be simulating a system which resembles more a *neutral* Cl atom on a slab rather than an anion. One of the possible ways to work around -- is to devise a pseudopotential for Cl with the configuration [He] 2s^2 2p^5 3s^2 3p^6, which has a hole in 2p and an extra electron in 3p, then "bury" the hole inside a pseudopotential... This solution, however, leads to the apparent lack of charge-image interaction since the resulting pseudoatom is neutral (in fact, it looks like Ar). > the state of charge of your particle > will be determined by the physics - i.e. the xc functional will decide > how much charge should sit on the particle I wish it could be true... but not for the common DFA-s > Which capability? Adding an empirical extra term in the forces for > the charge? Yes. I'm wondering if some one already did this. I can do it myself, but for the sake of not re-inventing the wheel... I. On Tue, Sep 13, 2016 at 6:26 AM, Lorenzo Paulatto <lorenzo.paula...@impmc.upmc.fr> wrote: > Hello, > it is not too clear to me what you need, but is something like this: http:// > journals.aps.org/prb/abstract/10.1103/PhysRevB.89.245406 ? > > It is implemented in the upcoming version 6.0 of QE, > The feature is still disabled in the downloadable beta versione, but it is > enabled in the last daily snapshots at http://qe-forge.org/snapshots/ (no > guarantee anything works). > > hth > > On Monday, 12 September 2016 18:13:25 CEST Ilya Ryabinkin wrote: >> Dear colleagues: >> I am simulating dynamics of a charged particle on a metallic slab. To >> avoid difficulties with Coulomb energy of a charged cell, we use a >> core-hole trick to introduce a compensatory positive charge directly >> into a particle. However, the image-charge interaction is clearly >> absent and we would like to bring it back. >> >> Did anyone bother him/herslef to implement is in QE? I know VASP has >> this capability, but it is out of scope. >> >> Thanks in advance, >> I. > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ > 23-24/4é16 Boîte courrier 115, > 4 place Jussieu 75252 Paris Cédex 05 > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- ******************************************************* Ilya Ryabinkin Postdoctoral Scholar Physical and Environmental Sciences University of Toronto Scarborough http://www.utsc.utoronto.ca/~aizmaylov/Members.html ******************************************************* _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum