What Challenges Exist in Ab Initio Calculations for Catalysis?
Despite their power, ab initio methods face several challenges:
Computational Cost: High accuracy methods can be extremely resource-intensive, limiting their use to smaller systems or requiring significant computational resources. Accuracy vs. Cost: Balancing the accuracy of the calculations with computational efficiency is always a concern. Methods like DFT are a compromise but may not always capture all the nuances of a system. Scaling: Extending these calculations to large, realistic catalytic systems remains a challenge due to the exponential increase in complexity with system size.
