[CP2K-user] [CP2K:16808] Density Corrected DFT

[timdu...@gmail.com]

Hi Juerg, 

Brilliant thanks so much for that! I will try it 

Best
Tim


On Tuesday, April 5, 2022 at 7:43:42 PM UTC+10 jgh wrote:

> Hi Tim
>
> two very new developments (Harris functionals and 2nd derivatives for 
> meta-functionals)
> make this possible. You can calculate forces and stress tensor for methods 
> like
> SCAN at HF now in CP2K.
> Here is an input with the important sections:
>
> &XC
> &XC_FUNCTIONAL NONE
> &END XC_FUNCTIONAL
> &HF
> &END
> &END XC
> &ENERGY_CORRECTION
> ENERGY_FUNCTIONAL HARRIS
> HARRIS_BASIS ORBITAL
> &RESPONSE_SOLVER
> METHOD MO_SOLVER
> PRECONDITIONER FULL_SINGLE_INVERSE
> &END
> &XC
> &XC_FUNCTIONAL
> &MGGA_X_R2SCAN
> &END
> &MGGA_C_R2SCAN
> &END
> &END XC_FUNCTIONAL
> &END XC
> &END ENERGY_CORRECTION
>
> best regards
>
> Juerg
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> timdu... at gmail.com <timdu... at gmail.com>
> Sent: Tuesday, April 5, 2022 6:23 AM
> To: cp2k
> Subject: [CP2K:16804] Density Corrected DFT
>
> Hello,
>
> I am wondering if any knows or has implemented density corrected DFT in 
> CP2K?
>
> As described here: 
> https://chemrxiv.org/engage/chemrxiv/article-details/62468f9358f7af2f0eae6081
>
> ie compute SCAN energies with HF density?
>
> Thanks very much
> Tim Duignan
>
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