[CP2K-user] [CP2K:20201] How to use linear response method to calculate Hubbard U in CP2K

Jundi Wang wangjundi1201 at gmail.com
Fri May 10 15:18:07 UTC 2024


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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