double occupancy

[tmisawa]

Dear developers of DCore,

How do I obtain the double occupancy or internal energy
in the Hubbard model using DCore ?
Is it possible ?

best,
Takahiro Misawa

[shinaoka]

Hi,

Not implemented yet...

Best,
Hiroshi

[tmisawa]

@shinaoka

Do you have a plan for implementing that?

I think that the implementation for calculating
the static two-body correlations is useful
for a wide range of users of DCore.

best,
Takahiro Misawa

[shinaoka]

Do you mean single-site DMFT calculations of a single-orbital Hubbard model?
I agree it will be useful.
Let us put it into a wish list...

[tmisawa]

I mean not only the single-orbital Hubbard model but also
ab initio Hamiltonians for real materials (eg. SrVO3 shown in the tutorial of Dcore).
Double occupancies can be used as the quantities that can measure the strength
of the electronic correlations.

Anyway, thank you for your kind response.
I am waiting for the implementation of
calculating double occupancies in Dcore.

[shinaoka]

This issue is closely related to #2 because the accurate computation of the energy requires the evaluation of local two-particle objects such as doublon occupancy.