[CP2K-user] constant potential simulations using the IC-QM/MM model in CP2K

Vyacheslav Bryantsev vyachesla... at gmail.com
Fri Aug 9 14:34:43 UTC 2019


Dear CP2K Uses/Developers,

The "How to" section of CP2K describes the use of the IC-QM/MM method for 
interfacial systems with the metal slab.
https://www.cp2k.org/howto:ic-qmmm
While the external potentila can be controled via the
EXT_POTENTIAL {Real}* External potential applied to the metal electrode,*
I could not find any application papers that use this approach to do 
constant external potential simulations.
My question is if the IC-QM/MM method can be used for that purpose.
What I would like to study is the effect of external potential on induced 
structural changes in the ionic melt at the inteface with the metal 
electrode.

Thank you,

Slava
Vyacheslav Bryantsev 

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