[gpaw-users] Dipole correction with implicit solvent

Alexander Held alexander.held at fmf.uni-freiburg.de
Thu Feb 9 10:57:59 CET 2017


Dear Georg,

It might be the case that the analytical solution of the dipole correction
is only valid in vacuum and not for the Poisson equation with dielectric (I
did not check that). Maybe one should figure this out with pen and paper
first. Otherwise it could be that this combination will produce wrong
results. The monopole-correction is already adapted to the case with
dielectric, but I never worked with the dipole-correction in the solvation
model.

I guess that you are working with slabs and the solvation model. As a hint:
In this case one has also to carefully check that the point-like solvent
does not enter between the atoms inside the slab. I am currently working on
implementing wall potentials to protect slabs from the solvent (untested,
not merged to master, see here:
https://gitlab.com/aheld84/gpaw/tree/solvation_slab_tools ).

Best regards
Alexander

> -----Ursprüngliche Nachricht-----
> Von: gpaw-users-bounces at listserv.fysik.dtu.dk [mailto:gpaw-users-
> bounces at listserv.fysik.dtu.dk] Im Auftrag von Georg Kastlunger via gpaw-
> users
> Gesendet: Samstag, 4. Februar 2017 15:05
> An: gpaw-users at listserv.fysik.dtu.dk
> Betreff: [gpaw-users] Dipole correction with implicit solvent
> 
> 
> Dear gpaw community,
> 
> I am currently working on a dipole correction combined with the provided
> implicit solvent model in GPAW. This has proven to be quite a challenge in
> terms of electrostatics and I am afraid I am not able to capture the
physics
> correctly, unless I can understand the routine for the dipole correction
> completely.
> 
> Therefore, I was wondering if there is any literature reference which
explains
> the reasoning behind the dipole correction in fd mode.
> 
> One question upfront:  Why is the potential representing the dipole
> contribution (dvHt_g) subtracted before the poisson equation is solved?
> Does that mean that the starting guess for the potential is changed?  I
> noticed that if I change dvHt_g it changes the slope at the outer parts of
the
> resulting electrostatic potential, even though dvHt_g is always constant
in
> those regions.
> 
> Best wishes,
> Georg
> 
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