Selecting the appropriate exchange-correlation functional for a given catalytic system depends on multiple factors:
- System Complexity: For simple systems, LDA or GGA might suffice. However, for more complex catalytic processes, hybrid or meta-GGA functionals are often more appropriate. - Accuracy vs. Computational Cost: There is always a trade-off between accuracy and computational expense. Hybrid functionals, though more accurate, are more computationally intensive than GGA or LDA. - Empirical Validation: Often, the choice is guided by empirical validation against experimental data. Testing multiple functionals on a benchmark system similar to the studied catalytic process can help in making an informed decision.
