Hubbard U

[Sunxl]

Dear Lumen developers,

I have a question concerning the treatment of Hubbard U in Yambo-based workflows.

Many magnetic and correlated materials require DFT+U to obtain a correct electronic structure. However, Yambo relies on norm-conserving pseudopotentials, while DFT+U is typically implemented using PAW or localized orbitals. This makes it very difficult to perform consistent GW and GW+BSE calculations starting from a DFT+U ground state within the Yambo framework.

Is LUMEN addressing this limitation, or are there plans to enable a treatment of localized d/f electrons compatible with GW/BSE?

Any insight would be greatly appreciated.

Best regards,
Sunxl

[claudio]

Dear Sunxl

unfortunately PAW are not implemented in Lumen, but you can use DFT+U with DOJO pseudo-potentials
that compatible with Lumen, as implemented in QuantumEspresso

best
Claudio