[CP2K-user] CDFT applied to Au(111)/NO system

menggang meng gang... at gmail.com
Thu May 27 02:31:47 UTC 2021

Hi all

I’m trying to construct two diabatic states: NO/Au(111) state and 
NO-/Au(111)+ state. Firstly, I used Becke constraint, but this method can’t 
get convergence during SCF calculations. I know the Becke method has poor 
scaling with system size. Can I use Becke constraint to metal 
surface/molecule syatem?

After that, I tried Hirshfeld constraint. This method can get convergence, 
but the results go against the physical intuition, especially for 
NO-/Au(111)+ state. Is Hirshfeld method suitable for metal surface/molecule 

I have attached the relevant files.

To compare these two methods, I calculated a simple system: potential curve 
for NO-. fig1 is the CCSD(T) result, fig2 is the Becke result, fig3 is the 
Hirshfeld result. Becke method qualitatively reproduce the result of 
CCSD(T), and Hirshfeld method get the wrong result.

Any help in understanding this would be greatly appreciated!
 Gang Meng
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