This cost function usually has a hybrid functional form following Grannemann, Brown, and Pauly (1986).
A recently proposed self-consistent hybrid functional approach for condensed systems [5] avoids this empiricism and allows parameter-free hybrid functional calculations to be performed.
The onset energy improves considerably when switching to the PBE0 hybrid functional and improves further compared to experiment when using the self-consistent hybrid functional.
We find that the self-consistent hybrid functional gives calculated properties with accuracies as good as or better than the PBE0 hybrid functional.
A standard B3LYP hybrid functional was consistently employed for both geometry optimizations and TD-DFT calculations.
This simple and general approach presents significant perspective for the fabrication of hybrid functional materials.
The agreement between the values obtained using the hybrid functional and MP2 is quite good.
Again, the results obtained with the new self-consistent hybrid functional show closest agreement with experiment.
The hybrid functional groups were chosen to introduce different features in the MWCNTs properties.
A three-field hybrid functional with displacement, strain and stress assumptions has been proposed.
The electronic properties of VO2 and V2O3 have been calculated with the screened exchange hybrid functional.
