[CP2K-user] [CP2K:22272] Re: How to use linear response method to calculate Hubbard U in CP2K

['Cao Yang' via cp2k]

Dear CP2K developers,

I would like to follow up on this topic regarding the calculation of 
Hubbard U using the linear-response approach in CP2K.

I noticed that in a previous discussion (May 2024), it was mentioned that 
the linear-response calculation of Hubbard U was not yet implemented in 
CP2K and that a scripted workflow might be required.

Recently, I came across the work by Liu, Chai, Si, O'Regan and co-workers 
on the implementation of the Minimum-Tracking Linear Response (MT-LR) 
Hubbard and Hund corrected DFT method in CP2K. According to the 
publication, the MT-LR framework for determining Hubbard U and Hund J 
parameters was implemented within Quickstep.

I am currently using CP2K 2026.1 and would like to know:

   1. 
   
   Has the MT-LR method for calculating Hubbard U (and possibly Hund J) 
   been fully integrated into the current public release of CP2K?
   2. 
   
   If so, could you please point me to the relevant documentation or 
   provide the corresponding input keywords/workflow?
   3. 
   
   If this functionality is not yet available in the public release, what 
   would be the recommended approach for obtaining reliable U values for 
   transition-metal oxides (e.g., TiO₂) within CP2K? Would a manual 
   linear-response procedure or another first-principles approach be 
   recommended?
   
Any suggestions or references would be greatly appreciated.

Thank you very much for your time and help.

Best regards,

Cao Y.
在2024年5月17日星期五 UTC+8 19:50:30<Matt Watkins> 写道：

> I don't belive this is currently implemented in cp2k. You might be able to 
> script something to the effect.
>
> On Friday 10 May 2024 at 16:23:08 UTC+1 Jundi Wang wrote:
>
>> Dear CP2K developers,
>>
>> I am writing to ask how to use linear response method to calculate 
>> Hubbard U in CP2K. I find the way to do both the self-consistent 
>> calculation and the Non-self-consistent calculation, but I don't know how 
>> to apply energy (α) to a specific orbital of a specific atom to obtain 
>> the corresponding electron occupation number. I don't know if there is a 
>> function that can be implemented in cp2k.
>>
>> Thank you for your help,
>> wjd
>>
>

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