[CP2K-user] [CP2K:16811] Density Corrected DFT

['Frederick Stein' via cp2k]

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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>

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