First-Principles Molecular Dynamics: Uncertainty Quantification

This lecture by the instructor covers the application of first-principles molecular dynamics in studying electronic structure and transport properties of complex heterostructures, such as nanoparticles and liquid/solid interfaces. It delves into the challenges of multiple length and time scales, the Kohn-Sham equations, molecular dynamics algorithms, and the use of hybrid density functionals. The lecture also explores the GW approximation, Bethe-Salpeter equations, and strategies to reduce computational cost through orbital localization and parallelism. The discussion extends to the calculation of Wannier functions, spread functionals, and the recursive subspace bisection algorithm for orbital localization in inhomogeneous systems.