[CP2K-user] [CP2K:17021] Density Corrected DFT

[Tim Duignan]

Ok no problem thanks for letting me know Juerg

Best
Tim


On Tue, May 24, 2022 at 2:12 AM Jürg Hutter <hutter at chem.uzh.ch> wrote:

> 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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