Several strategies can be employed to reduce SIE in computational catalysis: 1. Hybrid Functionals: Incorporating a portion of exact exchange from Hartree-Fock theory can reduce SIE, although at the cost of increased computational effort. 2. Range-Separated Functionals: These functionals separate short-range and long-range interactions, improving accuracy for systems where SIE is prominent. 3. Post-DFT Methods: Techniques like many-body perturbation theory (e.g., GW approximation) and coupled-cluster theory can provide more accurate results by better treating electron correlation and self-interaction.
