How many DFT functionals are available in CP2K?

Samuel Andermatt samuel.a... at student.ethz.ch
Fri Dec 13 13:48:00 CET 2013


I would assume that the functionals that have keywords are the functionals 
that are implemented.

On Monday, December 9, 2013 3:38:14 PM UTC+1, hua... at mail.huji.ac.il wrote:
>
> Dear All,
>
> I would like to know how many DFT functionals are available in CP2K. I 
> just found some functionals in XC_FUNCTIONAL<http://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL.html> section in 
> CP2K manual, shown as below,
>
>    - SECTION_PARAMETERS<http://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL.html#list_SECTION_PARAMETERS>
>
> List of valid keywords:
>    
>    - B3LYP
>    - BLYP
>    - BP
>    - HCTH120
>    - NONE
>    - NO_SHORTCUT
>    - OLYP
>    - PADE
>    - PBE
>    - PBE0
>    - TPSS
>
>
> Are there the all functionals available for CP2K? If not, where to find 
> the list for all the functionals?
>
> Best wishes,
> Huan
>
>
>
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