[gpaw-users] Dipole correction with implicit solvent

[Ask Hjorth Larsen]

Hi! Since the equation is linear, the correction works by adding something
to remove the dipole, then solving, then re-add the necessary compensation
to the solution. I am a bit busy but can provide more details later.

Best regards
Ask


El 4 feb. 2017 15:06, "Georg Kastlunger via gpaw-users" <
gpaw-users at listserv.fysik.dtu.dk> escribió:

>
> 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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