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dipc-cc / hubbard

Python tools for mean-field Hubbard models
https://dipc-cc.github.io/hubbard/
GNU Lesser General Public License v3.0
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Molecule on a substrate and interacition with an STM tip #54

Closed sofiasanz closed 4 years ago

sofiasanz commented 4 years ago

The idea is to have the ability to run a calculation of a molecule on a substrate using the negf class, i.e., by including the self-energy of the substrate in the calculation of the molecule, and/or the self-energy of the STM tip.

zerothi commented 4 years ago

I think this could already be done by using the real-space self-energy from sisl, that would enable you to use 2 electrodes and the substrate + the tip.

sofiasanz commented 4 years ago

Good to know. It could be nice to have an example of this situation somewhere though...

Let's add the reference for the record: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.100.195417

Just a small question now that this conversation is open: is it equivalent to having the molecule on the substrate?

zerothi commented 4 years ago

Yes, it would be exactly equivalent.

You can do a "cup"-like (for a 2D surface) or a "ring"-like (for a 1D surface) self-energy that encompass all around the molecule. You can see this tutorial: https://github.com/zerothi/ts-tbt-sisl-tutorial/tree/master/TB_08 which has the real-space thing ;)

sofiasanz commented 4 years ago

Excellent! Haven't seen this tutorial before, good to have it :-)

zerothi commented 4 years ago

Actually now since #64 is merged, this is implicitly solved. Just pass the real space self-energy object and voila! ;)

sofiasanz commented 4 years ago

Neat! Then we can close this issue. It could be cool to have an example with the real space self-energy solved with the MFH, maybe for the future ;-)