Valence electronic strucure screening the core hole

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Burns · #1 Post by **Burns** » Fri Feb 27, 2009 10:23 am

Dear folks,

I am ready to simulate an interface system (organic molecure+metal) making use of DFT.
In my system, core electron of elements e.g. C and O is assumed to be excited from core level.
Then, does anybody know how to remove core electron (e.g. 1s electron) in the framework of PAW method during the simulation? Whether a new pseudopotential should be generated?

thanks in advance!

Burns

#2 Post by **admin** » Mon Mar 02, 2009 12:35 pm

you could make use of the core level shifts, but they are not offiicially supported in vasp.4.6.