radiation damage simulation in tddft

[Noah10198]

Details

dear developoer, In my previous research, I mainly used Octopus and GPAW to perform charged ion transport calculations for computing stopping power. However, when reading the ABACUS manual, I noticed that there seem to be relatively few related examples. Could the official team provide a similar example like this one: https://gpaw.readthedocs.io/tutorialsexercises/moleculardynamics/ehrenfest/ehrenfest.html#electronic-stopping-in-graphene

Additionally, particularly for scenarios with high-energy ion incidence, using too few bands may lead to inaccurate calculations. Regarding the number of bands (nbands) in the manual, there seems to be a maximum limit. I’m not quite clear on this—is it not possible to exceed the default nbands setting in ABACUS? Or to put it another way, is there a limit on the number of bands for the simulation scenario, or is it unlimited?

thanks!

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• Yes, I have read the FAQ part on online manual.

Task list for Issue attackers (only for developers)

• Understand the problem or question described by the user.
• Check if the issue is a known problem or has been addressed in the documentation.
• Test the issue or problem on a similar system or environment, if possible.
• Identify the root cause or provide clarification on the user's question.
• Provide a step-by-step guide, including any necessary resources, to resolve the issue or answer the question.
• If the issue is related to documentation, update the documentation to prevent future confusion (optional).
• If the issue is related to code, consider implementing a fix or improvement (optional).
• Review and incorporate any relevant feedback from users or developers.
• Ensure the user's issue is resolved or their question is answered and close the ticket.

[mohanchen]

Thanks for raising these high-quality questions, currently ABACUS only supports real-time TDDFT using LCAO basis. We have some preliminary version of using OFDFT to study studying power, but the codes are still under tests.

You are corrent, there are limited number of localized orbitals when performing LCAO calculations. However, we have a systematic way to generate a large number of LCAO basis, it would be really interesting to investigate the convergence behavior of electronic stopping power with respect to differnt localized orbitals.

[Noah10198]

Thank you very much for the your reply. We are very much looking forward to the release and use of this feature.