To improve DFT for catalysis studies, researchers are developing more accurate exchange-correlation functionals and incorporating methods to better account for dispersion interactions. Hybrid functionals and post-DFT methods such as DFT+U and random phase approximation (RPA) are being explored to enhance the precision of DFT calculations. Additionally, integrating DFT with machine learning and high-throughput screening can accelerate the discovery of new catalytic materials.
