[Pw_forum] Hartree-Fock in quantum espresso
roccad at gmail.com
Wed May 11 10:13:44 CEST 2016
The HF calculation is just a normal self-consistent HF calculation like in
"quantum chemical" codes. HF is done "in the same way as a hybrid
functional" because HF is a hybrid functional with 100% of exchange and 0%
of other exchange-correlation contributions. In general HF will converge
more slowly then PBE0 or B3LYP.
I would pay attention to the fact that:
-No HF pseudopotentials are available on the QE library. So you will need
to test the effect of the pseudopotentials
-Since there is a q-->0 limit to be evaluated I would test carefully
convergence with respect to k-points (solids) or cell size (molecules). In
general convergence is good but not necessarily the same as in the PBE/LDA
On Wed, May 11, 2016 at 12:24 AM, stefano <
stefano.di-sabatino at polytechnique.edu> wrote:
> Dear all,
> I am interested in the possibility of doing Hartree-Fock calculation
> with quantum espresso.
> I saw that HF calculations are performed basically in the same way as a
> hybrid functional calculation. I wonder if the HF calculation, as
> implemented in QE, are equivalent to a "standard" HF calculation (i.e.
> using Green's functions or solving self-consistently the Hartree-Fock
> eigenvalue equations), and if not what are the difference between the
> two methods.
> Thanks in advance
> Pw_forum mailing list
> Pw_forum at pwscf.org
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