[gpaw-users] Dipole correction with implicit solvent

[Georg Kastlunger]

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