[CP2K-user] [CP2K:16818] Density Corrected DFT

[Tim Duignan]

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> 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 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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