[CP2K-user] Control of protons and electrons in fractional amounts?

Anne B 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 
was mentioned.

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?

Thank you,
Anne
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