[CP2K-user] [CP2K:22096] Re: PBE exchange functional used for the ADMM correction

[Frederick Stein]

Dear Torstein,
With "PBEX", CP2K uses PBE as exchange correction independently of the 
interaction operator. With "DEFAULT", CP2K uses an exchange correction 
depending on the interaction operator and based on the PBE functional, i.e. 
different corrections for shortranged-Coulomb operator or the traditional 
Coulomb-operator.
Best,
Frederick

Torstein Fjermestad schrieb am Montag, 9. Februar 2026 um 21:07:17 UTC+1:

> CP2K version 2025.2
>
> Dear all, 
>
> For the ADMM correction, there seems to be two versions of the PBE 
> functional. Two of the values of the keyword “EXCH_CORRECTION_FUNC” are 
> “DEFAULT” (“Use PBE-based corrections according to the chosen interaction 
> operator”) and “PBEX” (“Use PBEX functional for exchange correction”).
>
> What is the difference between these two PBE exchange functionals?
>
> Thanks for your help. 
>
> Best regards,
>
> Torstein
>

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