[Wien] Meaning of EORB

[tran at theochem.tuwien.ac.at]

On Sat, 13 Aug 2011, David Tompsett wrote:

> 3) Essentially from this reading I think that exchange is just the second
> term of eq. (2) in Shick? This is the interaction that is included in exact
> exchange and Hybrids. The confusing thing is that exact exchange and Hybrids
> are referred to as HF (in emails above), but HF itself does include Coulomb
> interactions, just not in a way screened by correlations as in DFT+U i.e. HF
> includes the bare Hartree term. In exact exchange the direct Coulomb
> interaction is ignored, while in hybrids it is left to the local functional.

Yes, the 2nd term of Eq. (2) in Shick et al. is exact exchange (also
called HF exchange). In LDA+U, this term is calculated with U and J
specified in the input file. U and J include screening effects, so this
is screened exact exchange.

In Novak et al., Eq. (2) is calculated explicitly and does not really
include any screening.