Calculating probability exciton is in a specific region

[arb83@cam.ac.uk]

Perfect, thank you!

[arb83@cam.ac.uk]

Dear Daniele

Happy New Year to you!

Is there any news on when the next version of Yambo will be released?

Best wishes,

Alan

[Daniele Varsano]

Dear Alan,
even if the new version has been not yet officially released you can download it at the following address:

https://github.com/yambo-code/yambo

Best,
Daniele

[arb83@cam.ac.uk]

Dear Daniele

Hugely appreciated, thank you!

Best wishes,

Alan

[arb83@cam.ac.uk]

Dear Daniele

I'm assuming the master version corresponds to version 5, but if this isn't the case please do let me know.

All the best,

Alan

[Daniele Varsano]

Dear Alan,
yes, indeed this is the case.

Best,
Daniele

[arb83@cam.ac.uk]

Dear Daniele

I have now downloaded yambo version 5, thank you for this.

The new analysis tool has thrown up one additional issue in visualising excitonic wavefunctions, which I think you may be able to advise on. I have been looking at an interface between two materials. Looking at the first excitonic state, I have calculated the average electron and average hole positions (using the new version of ypp). Both electron and hole are fully localised on only one side of the interface (which is what I expect to observe in this simulation). However, if I try to visualise the exciton with the hole fixed in a specific position (where it has high probability of being, based on its average position), the resulting electron density is on the other side of the interface. This holds if I put the hole in several different positions, so there is some kind of contradiction here. Do you have any suggestions on whether this could be something to do with the post processing?

I should note that these simulations are within the context of spin-orbit coupling, so when I fix the hole I do not know if I am looking at one spinor component or fixing spins in some way. The state I am looking at is in an organic molecule, so is a triplet state, hence why this could be of note. When I carry out equivalent simulations without spin-orbit coupling there is no contradiction between the average electron/hole positions, and the excitonic state with fixed hole position.

With best wishes,

Alan

[claudio]

Dear Alan

this can be simply a bug in the electron/hole variable name
in the new input file for the electron/hole density

I will check and fix it if it is the case, anyway all plots are correct

for the definition of electron and hole density you can look here

http://www.yambo-code.org/wiki/index.ph ... mbo_5.x.29

best
Claudio

[Daniele Varsano]

Dear Alan,
I do not have an answer.
What I can suggest you, when placing the hole, look first at the real-space valence wave functions participating to the excitation and judge from there
where there is an high probability to find an hole. Maybe Claudio, who implemented this new feature, can tell you more on that.

Best,
Daniele

[arb83@cam.ac.uk]

Dear Claudio

I'm afraid I don't understand your comments regarding a bug? Also, the page you send doesn't detail how these quantities are dealt with when spin orbit coupling is included.

I have two sets of contradictory results (one says both electron and hole are in 'region 1', the other that the electron is in 'region 1' and the hole in 'region 2'), so there is a problem somewhere.

All the best,

Alan