[CP2K-user] [CP2K:16805] Density Corrected DFT

[Jürg Hutter]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of timdu... at gmail.com <timduignan 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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