TDDFT+U with Casida vs. time-propagation
Posted: 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!