search

zerothi / sisl

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
https://zerothi.github.io/sisl
Mozilla Public License 2.0
181 stars 58 forks source link

tutorials on DFT+U calculations in siesta +transiesta. #271

Closed el-abed closed 3 years ago

el-abed commented 3 years ago

Describe what you want to accomblish with TS+TBT+sisl plot transport (i-v curve + eigen channel ) + electronic (pdos + band structure) properties for heterogeneous 2D (or 3D) material structures. Just would like to know if we can register in advance or not

zerothi commented 3 years ago

Thanks for the suggestion.
We don't plan on LDA+U calculations since, as far as I know, none of us are experts in the LDA+U code.

However, from what I have heard around, one may use the +U part of Siesta together with TranSiesta provided one does careful convergence analysis.

As for the registration, that should be done via the CECAM page.

el-abed commented 3 years ago

Thank you very much for the reply. Just to confirm that the workshop is now going to be online. Is that correct?

zerothi commented 3 years ago

Yes.