Several computational techniques are commonly employed in quantum mechanical calculations for catalysis:
Density Functional Theory (DFT): This is the most widely used method, offering a good balance between accuracy and computational cost. It is used to study the electronic structure, adsorption energies, and reaction pathways. Hartree-Fock Methods: These provide a mean-field approximation of the electronic structure and are often used as a starting point for more accurate post-Hartree-Fock methods. Post-Hartree-Fock Methods: Techniques such as Møller–Plesset perturbation theory (MP2) and Coupled-Cluster (CC) methods offer higher accuracy but at a greater computational cost. Molecular Dynamics (MD): Often combined with quantum mechanical calculations to simulate the dynamical behavior of catalytic systems over time.
