Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
Commemorates 50 years of CECAM and the Berni J. Alder CECAM Prize, covering milestones in computational methods, quantum mechanics, slip motion, and more.
Explores Molecular Dynamics simulations for studying cement materials and diffusion processes, covering algorithms, force fields, data analysis, and recommended resources.
Explores enhancing machine learning predictions by refining error metrics and applying constraints for improved accuracy in electron density predictions.
