Covers the basics of molecular dynamics simulations, ensemble properties, classical mechanics formulations, numerical integration, energy conservation, and constraint algorithms.
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.
Covers the Boltzmann distribution in statistical thermodynamics, focusing on the harmonic oscillator system and analyzing state occupancy with varying temperatures.
