Introduces path integral molecular dynamics and its applications in quantum mechanics, focusing on nuclear quantum effects and their implications for molecular simulations.
Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
Explores Car-Parrinello molecular dynamics, a unified approach combining molecular dynamics and density-functional theory for simulating various systems, with a focus on historical background, technical details, and challenges in atomistic simulations.
