[CP2K-user] RPA Total Energy Calculation

[Frederick Stein]

Dear Birkan,

In general, our regtest suite provides some documentation on how to use the 
different functionalities. For RPA, it's the directories 
tests/QS/regtest-ri-rpa and tests/QS/regtest-rpa-cubic-scaling. The first 
directory is for our quartically scaling algorithm, the second one about 
our cubically scaling algorithm. The second one is faster for larger 
systems. For further information about all possible functionalities, have a 
look at our manual: 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/WF_CORRELATION.html 
(beware that this manual relates to the development branch of CP2K, in 
older versions, there was a different input.

Basically, there are two input sections in the WF_CORRELATION section: 
RI_RPA and LOW_SCALING.
For RPA calculations, you have to set the RI_RPA section. The most 
important keywords there are MINIMAX (to activate the minimax quadrature, 
recommended) and QUADRATURE_POINTS (determining the accuracy of the 
quadrature, with the minimax grid you need 6-8 quadrature points).
For cubically scaling calculations, you have to set the LOW_SCALING section 
additionally. The important parameters there are EPS_FILTER (determines 
accuracy and timing),  MEMORY_CUT (reduces the memory needs).
The parameters for the integral calculation are found in the INTEGRALS 
section.

I've never run RPA calculations using k-points. It's only available for 
cubically scaling RPA. There, you have to set the parameter DO_KPOINTS.

If you have further questions, just ask.

Best,
Frederick
em... at gmail.com schrieb am Dienstag, 15. September 2020 um 10:03:02 
UTC+2:

> Hi,
> Can I use RPA for the kpoint scheme *MONKHORST-PACK?*
>
> Thanks in advance
> 15 Eylül 2020 Salı tarihinde saat 09:44:53 UTC+2 itibarıyla Birkan Emrem 
> şunları yazdı:
>
>> Hi All,
>>
>> I'm new for the CP2K calculations, and I was wondering if there is a 
>> tutorial regarding periodic RPA total energy calculation. I did check the 
>> website but couldn't find anything so far.
>>
>> I am looking forward to hearing from you soon.
>>
>> Kind regards
>> Birkan Emrem
>>
>
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