[QE-users] R: calculation of Coulomb and exchange integrals in QE

[Buccella Giacomo (RSE)]

Dear Daniel,

I asked a very similar question several days ago, but up to now I didn't receive any feedback.
As far as I was able to understand, there's a way for estimating such integrals via standard DFT, and it is called "site energy correction method", see "Valeev et al, J. Am. Chem. Soc. 128, 9882 (2006)". Unfortunately, this works well only qualitatively. If you're interested in quantitative estimates, probably you don't want to use this method.
If you're dealing with transition metal complexes, I would suggest to consider OS-CDFT module or Hubbard theory, both implemented in QE. If you're dealing with molecular systems or polymers, I would suggest to take a look to "constrained DFT", which however, as far as I know, is still not implemented in QE.

Hope this helps
Cheers

Giacomo

Giacomo Buccella
Dipartimento Tecnologie di Trasmissione e Distribuzione

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Da: users <users-bounces at lists.quantum-espresso.org> Per conto di Daniel Hernangomez Perez
Inviato: venerdì 14 giugno 2024 15:02
A: users at lists.quantum-espresso.org
Oggetto: [QE-users] calculation of Coulomb and exchange integrals in QE

Dear users,

I am trying to see if there is a way of obtaning Coulomb and exchange integrals between two given KS orbitals in QE. I assume that these quantities are implicitly computed in HF self-consistency cycle in the code. Is there a way to output these values?

Thanks,

Daniel




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