[QE-users] cRPA - how to get Hubbard U and Hund's J

Christoph Wolf wolf.christoph at qns.science
Thu Nov 22 08:09:38 CET 2018

Dear all,

I know how to calculate Hubbard U from the linear response mechanism but I
found that this is apparently not feasible for J;

"However, this calculation has not been actually attempted yet and it is
impossible to comment on its reliability" (

I was curious if there is any other way to get U and J, I know some codes
have implemented schemes in the constrained RPA way but how could one get
this from QE?

Thanks in advance for your help!


Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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