[CP2K-user] [CP2K:17019] Density Corrected DFT

[Jürg Hutter]

Dear Tim

I just realized that I was wrong. We have currently
implemented a Harris functional scheme that allows
you to do a type of SCAN at HF, but this is not
what people have done in the original paper.

regards

Juerg

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Tim Duignan <tim at duignan.net>
Sent: Thursday, April 7, 2022 1:33 AM
To: cp2k at googlegroups.com
Subject: Re: [CP2K:16818] Density Corrected DFT

Dear Frederick,

Great thanks for letting me know

Best
Tim


On Wed, Apr 6, 2022 at 7:09 PM 'Frederick Stein' via cp2k <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> wrote:
Dear Tim,

I have implemented the additional terms for meta functionals and have to correct Jürg partially:
Forces do work with meta functionals of all kind, the stress tensors do not work (you will receive an abort). I do not know why they don't yet.

Best,
Frederick

timdu... at gmail.com<mailto:timdu... at gmail.com> schrieb am Mittwoch, 6. April 2022 um 01:52:19 UTC+2:
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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