What Methods are Used in Quantum Mechanical Simulations?
Several methods are commonly used in quantum mechanical simulations for catalysis, including:
1. Density Functional Theory (DFT): DFT is a widely used method that approximates the electronic structure of systems with a high degree of accuracy. It is particularly useful for studying the surface chemistry of catalysts. 2. Molecular Dynamics (MD): MD simulations use quantum mechanical potentials to model the time-dependent behavior of atoms and molecules, providing insights into the dynamics of catalytic processes. 3. Ab Initio Methods: These methods, such as Hartree-Fock and Coupled-Cluster, provide highly accurate descriptions of electronic interactions but are computationally intensive, making them suitable for small systems or benchmarking.
