Quantum to Classical Mechanics: MD & MC Simulations

This lecture introduces Molecular Dynamics (MD) and Monte Carlo (MC) Simulations, focusing on predicting macroscopic properties by simulating systems in microscopic detail. It covers the main numerical techniques in computational chemistry, including Quantum Mechanics, Electronic Structure Methods, and the Born-Oppenheimer approximation. The derivation of classical dynamics from quantum mechanics is discussed, emphasizing the semiclassical approximation and the treatment of electrons at the quantum level while moving nuclei classically. The lecture also explores the nonadiabatic couplings and the Born-Oppenheimer approximation, highlighting the transition from quantum to classical descriptions of molecular systems.