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issp-center-dev / DCore

DMFT software for CORrelated Electrons
https://issp-center-dev.github.io/DCore/index.html
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double occupancy #1

Open tmisawa opened 6 years ago

tmisawa commented 6 years ago

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 commented 6 years ago

Hi,

Not implemented yet...

Best, Hiroshi

tmisawa commented 6 years ago

@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 commented 6 years ago

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 commented 6 years ago

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 commented 6 years ago

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.