[CP2K-user] Control of protons and electrons in fractional amounts?
anne.b... at gmail.com
Sun Mar 22 18:43:29 UTC 2020
Hello CP2K community,
I am just following up on a question I had started on Github, realizing
this is the proper venue for it.
I was reading a paper (Phys Rev Let. 120, 246801 (2018)) in which a biased
counter-electrode for an electrochemical cell was modeled using Ne
pseudoatoms with added fractional proton numbers and compensating
fractional valence electrons. The working electrode was the metal of
interest. This method resulted in an overall charge-neutral cell, but with
the net amount of electrons rearranging across the electrodes. This then
created a controllable bias across the cell, something otherwise not
conventional in AIMD simulations. I had asked if this was possible in CP2K.
In the thread ( https://github.com/cp2k/cp2k/issues/839 ), the concept of
applying positive and negative core correction to both sides of the cell
I wanted to follow up on this and ask - if positive and negative core
corrections are applied to bias the electrodes, would there also be a net
change in the number of electrons in each electrode, similar to what was
done in the paper?
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