Covers the basics of molecular dynamics simulations, ensemble properties, classical mechanics formulations, numerical integration, energy conservation, and constraint algorithms.
Covers classical force fields, molecular dynamics simulations, and supramolecular properties, including intramolecular and intermolecular interactions.
Explores challenges in identifying useful metastable materials and discusses concepts like structure predictions, ensemble probabilities, and mapping algorithms.
Explores statistical physics concepts like equiprobable microstates, entropy, and canonical ensembles, with applications in quantum mechanics and semiconductor physics.
Explores Monte Carlo techniques for sampling and simulation, covering integration, importance sampling, ergodicity, equilibration, and Metropolis acceptance.
