DFT is widely used for electronic structure calculations due to its balance between accuracy and computational cost. However, the accuracy of DFT largely depends on the choice of the exchange-correlation functional. For instance, generalized gradient approximation (GGA) functionals like PBE are commonly used, but they may not always provide highly accurate results for certain catalytic systems. Hybrid functionals, which incorporate a portion of exact exchange from Hartree-Fock theory, can offer improved accuracy but at a higher computational cost.
