starting point of Yambo BSE step

[Linda]

Dear Sir,

I am doing GGA+U calculations using Quantum Espresso. And then, I use GGA+U method's band structure as an input for the BSE step. I am wondering if GGA+U method used Quantum Espresso can be provided for starting point of Yambo GW and BSE steps.

Waiting for your reply.
Thank you!

Best,
Linda

[Daniele Varsano]

Dear Linda,
please sign your post with your name and affiliation, this is a rule of the forum and you can set it once for all in your user profile.
It is possible to perform BSE in top of DFT+U, while GW correction it is not implemented:
you can have a look at this post:
viewtopic.php?f=14&t=1423

The only drawback is that the commutator of the position operator with the U non-local term it is not taken into account in the calculations of the dipoles, unless you use the covariant implementation.

Best,
Daniele

[Linda]

Dear Daniele,

Thank you for your prompt reply!
I am sorry for failing to sign my post with my name and affiliation.

Best,
Linda

Linda,Wu
PhD student
Department of Physics of Tsinghua university, Beijing