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dft+U

Posted: Fri Mar 28, 2025 7:14 am
by atul_pandey

Is dft+U more costly than GGA+PBE?


Re: dft+U

Posted: Fri Mar 28, 2025 2:25 pm
by marie-therese.huebsch

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