VASP Forum

Hello,

Is the current implementation of time-dependent DFT (TDHF) in VASP able to handle a hybrid+U calculation correctly?

While the hybrid+U question has been raised a couple of times before on the forum, the responses have generally argued against it on physical grounds -- I understand this. Nevertheless, regardless of whether hybrid+U is physically meaningful or nonsensical, from a purely technical/implementational perspective, will the code work correctly?

Thank you!

Hi,

Thanks for reaching out. The code will most likely run, but DFT+U combined with hybrids is untested in this context. We highly recommend to conduct some tests to see if the results make sense.

Thank you. It's good to know that there isn't anything within the implementation that would inherently preclude such a calculation. We will, of course, do our due diligence.