Hi,

all these methods are somehow based on the Hartree-Fock method,
which is (partially) free of self-interaction error.
The SIE with LDA/GGA is particularly large for localized d or f
electrons, such that LDA/GGA don't work well with these systems.

The onsite LDA+U and onsite hybrid are by far much cheaper than
the full hybrids.

This is a good paper to read:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.035103

F. Tran

On Tuesday 2016-10-25 02:09, delamora wrote:

Date: Tue, 25 Oct 2016 02:09:24
From: delamora <delam...@unam.mx>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] Hartree-Fock and the Hubbard Model


Dear WIEN2k community,

From what I understand the Hubbard Model is to calculate the electronic
repulsion inside the orbitals, specially in the 3d and 4f.

Is it an approximation for the Hartree Fock exchange?

If this is the case then it can be better calculated exact-exchange
functionals (1, 2)

1) 4.5.7 Onsite-exact-exchange and hybrid functionals for correlated
electrons

2) 4.5.8 Unscreened and screened hybrid functionals

Cheers

          Pablo de la Mora


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