How Can Quantum Perturbation Theory Be Combined with Other Computational Methods?
Quantum perturbation theory is often used alongside other computational techniques such as density functional theory (DFT), molecular dynamics, and Monte Carlo simulations. DFT can provide the initial electronic structure and potential energy surfaces, while perturbation theory can refine these results to account for specific interactions. Molecular dynamics and Monte Carlo simulations can model the time-dependent behavior and statistical properties of the system, providing a more comprehensive understanding of catalytic processes.
