[CP2K-user] [CP2K:16661] Modeling a charge-countercharge system

adl233 adityadlele at gmail.com
Thu Mar 3 14:24:56 UTC 2022

Dear CP2K users,

I apologize in advance if this is a trivial question. I am trying to model 
a system where a slab surface is charged in a non-periodic cell and a 
counterion is added to make the entire system charge neutral. I am trying 
to follow the procedure from the following 
paper: https://iopscience.iop.org/article/10.1088/1361-6595/aaa868/meta

However, I do not understand the exact method by which this was 
implemented. I read about core-correction option as well as CDFT and 
confused about the right way to proceed. I am copying parts of the paper 
relevant to this question below.

"The practical realization of this approach in a standard DFT code (CP2K) 
is as follows. The negative surface charges in this work require a positive 
countercharge which, in the simplest case, can be a proton. It is, however, 
not always straightforwardly possible to introduce gas phase ions of a 
specified charge into the simulation box. This can be compensated by using 
a DFT code that expands the Kohn–Sham orbitals in an atom-centered 
(localized) basis: if no basis functions are added on the counterion, no 
electronic density can spill over, its charge can be precisely controlled 
and the desired surface charge can be enforced. The method is in principle 
readily usable in any DFT code that uses localized basis sets (such as the 
here used CP2K) but has, to the best of our knowledge, not yet been 
described in the literature."


"In the setup adopted in this work, a single additional electron is 
considered and the countercharge (a proton) is placed at a Z position of 40 
Å in a box of dimensions 16.1606 × 16.8106 × 100 Å3"


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