What are the Challenges in Using Ab Initio Methods?
Despite their powerful capabilities, ab initio methods face several challenges:
1. Computational Cost: These methods are computationally intensive, often requiring significant processing power and time, especially for large systems. 2. Accuracy: While generally accurate, some approximations within these methods can lead to errors. For example, DFT relies on exchange-correlation functionals that may not perfectly capture all electron interactions. 3. Scalability: Extending ab initio calculations to very large or complex systems can be difficult.
