TDDFT+U with Casida vs. time-propagation

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
ashwin_r
Newbie
Newbie
Posts: 15
Joined: Sat Nov 16, 2019 8:58 pm

TDDFT+U with Casida vs. time-propagation

#1 Post by ashwin_r » Mon Jul 27, 2026 5:52 pm

Hello,

In the context of DFT+U/TDDFT+U, a previous thread noted that the Hubbard U is included only in the ground-state calculations but not in the response function calculation, i.e., it is missing in fxc. This information was from 2021 when only the Casida approach was available to perform TDDFT (as far as I recall).

Seeing that time-propagation (TIMEEV) is available, I would like to clarify whether the Hubbard U can now be included in the TDDFT step, i.e., when updating the Hamiltonian at each time step.

Thanks!


Post Reply