dft+U
Posted: Fri Mar 28, 2025 7:14 am
Is dft+U more costly than GGA+PBE?
Is dft+U more costly than GGA+PBE?
Basically, a GGA-PBE calculation is of the same computational cost as a GGA-PBE+U calculation.
Of course, there is an additional term and some additional computation, but it is barely noticeable. This is in contrast to using a higher-level approximation for the XC, like MGGA or hybrid functionals. These are noticibly more expensive than GGA.
I also encourage you to run your own tests on a smaller system with low accuracy in order to test the computational cost of your settings.
Does this clarify things for you?
Best regards,
Marie-Therese