Yambo Community Forum

Dear all
i want to know, can Yambo handle the hybrid functional implemented in QE? . i am wondering that the RPA level absorptiong sepctra of hybrid functional calcultion can compare with the BS level abosorption spectra of DFT calcultion for some extent if Yambo can handle the hybrid functional. am i right?
Thanks in advanced.


Sheleon

Dear Sheleon,
I do not understand exactly what are you asking for, can you be more precise?
You can use wave functions calculated with hybrids functionals in QE to calculate
the response functions at independent particle level, even adding local filed effects.
What you can't do at the moment is to calculate a TDDFT absorption spectra using
hybrids, or GW corrections starting from hybrids. About the comparison with the BSE,
I do not understand exactly what you mean.

Cheers,

Daniele

Dear Daniele Varsano
Sry for late reply, we have just finished our national-day holiday. From your reply, i think i have some misunderstand for the hybrid fuctional scheme and GW scheme. i will learn more about the two schemes, after that i will state my question more clearly if there still any.
Thank you very much


Cheers!

Sheleon wrote: i want to know, can Yambo handle the hybrid functional implemented in QE?

No. Yambo cannot handle the hybrid functionals

Sheleon wrote: i am wondering that the RPA level absorptiong sepctra of hybrid functional calcultion can compare with the BS level abosorption spectra of DFT calcultion for some extent if Yambo can handle the hybrid functional. am i right?

By doing a time-dependent evolution of the Kohn-Sham equation using an hybrid functional you could get something similar to the BSE absorption spectra.

If this is what you meant.

Andrea