What are the Theoretical Approaches to Study Exchange Interactions in Catalysis?
Understanding exchange interactions requires advanced theoretical and computational methods:
Density Functional Theory (DFT): DFT is widely used to study the electronic structure of catalytic materials and to understand how exchange interactions influence their properties. Molecular Dynamics (MD): MD simulations can provide insights into how atomic-scale interactions, including exchange interactions, evolve during catalytic processes. Quantum Monte Carlo (QMC): QMC methods offer highly accurate descriptions of electronic correlations and exchange interactions but are computationally expensive.