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.
Explores sampling the canonical ensemble, temperature fluctuations, extended Lagrangian, and Maxwell-Boltzmann distribution in molecular dynamics simulations.
Explores challenges in identifying useful metastable materials and discusses concepts like structure predictions, ensemble probabilities, and mapping algorithms.
