What are the Limitations of Quantum Mechanical Simulations?
Despite their powerful capabilities, quantum mechanical simulations have several limitations:
1. Computational Cost: High-level quantum mechanical methods are computationally expensive, limiting their application to small systems or requiring significant computational resources. 2. Approximation Errors: Methods like DFT rely on approximations that can introduce errors, particularly in systems with strong electron correlation or dispersion interactions. 3. Complexity of Real Systems: Simulations often model simplified systems that may not fully capture the complexity of real catalytic environments, such as the presence of multiple phases, defects, or dynamic changes under reaction conditions.
