I'm sorry for bothering you, but does anyone have if not an answer, but an opinion or suggestion on this matter?
Thanks, I. On Tue, Dec 1, 2015 at 10:48 AM, Ilya Ryabinkin <[email protected]> wrote: > Dear colleagues: > I am trying to set up a charged molecule (anion) dynamics on a > metallic surface. To avoid dealing with a charged system, I'm using > specifically generated PP, which is produced from a core-hole state of > a target atom. In particular, to represent a Cl- anion, I generate PP > from the configuration > [He]2s 2p5 3s2 3s6, > which has the valence configuration of Ar as it should be for a Cl- anion. > > However, having moved one charge into PP I lose an important part of > electrostatic interaction: the interaction of an anion with its > electrostatic image inside a metal slab. I would like to bring this > piece back---at least at the level of dynamics---by adding forces that > come from a potential -1/z, where z = 2 is a normal distance of Cl- to > the surface. > > I know this sort of correction is implemented in VASP (as I've deduced > form a publication), but I didn't find this in documentation. > > Would it be possible to do the same in QE? I could also implement this > it if someone could help me where to start with. > > A similar, but more sophisticated strategy is discussed here: > http://dx.doi.org/10.1088/0953-8984/25/35/355006 > Potentially, I can implement this as well, but I'd like to be sure > that it would be interesting not only for me. > > > Thanks in advance, > I. > > > -- > ******************************************************* > Ilya Ryabinkin > Postdoctoral Scholar > Physical and Environmental Sciences > University of Toronto Scarborough > http://www.utsc.utoronto.ca/~aizmaylov/Members.html > ******************************************************* -- ******************************************************* Ilya Ryabinkin Postdoctoral Scholar Physical and Environmental Sciences University of Toronto Scarborough http://www.utsc.utoronto.ca/~aizmaylov/Members.html ******************************************************* _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
