Skip to content
New issue

Have a question about this project? # for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “#”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? # to your account

Add tutorial from DFTB+ school 2022 #47

Open
wants to merge 17 commits into
base: main
Choose a base branch
from

Conversation

charlymedrano7
Copy link

caculation of spectra, analysis and photoinduced charge transfer

@aradi
Copy link
Member

aradi commented Feb 27, 2023

I've made a PR with suggested changes, see https://github.com/charlymedrano7/recipes/pull/1/files

Have a look at at it, and merge into your PR, if you agree.

Otherwise I was wondering, how you obtain the figures with the dipole moment over time in section "Driving electronic dynamics with external fields" (it is not explained in the document). Furthermore, from the user point of perspective, it is also not clear, how the bond length variation figure in "Ehrenfest dynamics" can be obtained. I think, that would need some more explanation.

@charlymedrano7
Copy link
Author

Sure! I will take a look.

Regarding your observations, I totally agree. Please take into account that I worked on the tutorial section and then I just updated the format of the previous sections to be consistent. But those sections were done by @cgsanchez some years ago, so I don't know the details about the figures. Maybe he could provide the scripts to obtain them.

@charlymedrano7
Copy link
Author

Hi @aradi! This should be ready to merge. Let me know if I need to do anything else.

# for free to join this conversation on GitHub. Already have an account? # to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

3 participants