Hi Ilya, I wonder if the SIC implementation in CP can help:
http://www.quantum-espresso.org/wp-content/uploads/Doc/cp_user_guide/node11.html Unfortunately, I'm not familiar with CP... Regards Thomas On 09/13/2016 03:44 PM, Ilya Ryabinkin wrote: > 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 > <[email protected]> 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 >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > -- Dr. rer. nat. Thomas Brumme Max Planck Institute for the Structure and Dynamics of Matter Luruper Chaussee 149 22761 Hamburg Tel: +49 (0)40 8998 6557 email: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
