Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
Covers the precursors of Kohn-Sham Density Functional Theory (DFT) and the Kohn-Sham formulation, explaining types of Exc[p] approximations and the performance of LDA.
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 classical and quantum mechanics, covering observables, momentum, Hamiltonian, and the Schrödinger equation, as well as quantum chemistry and the Schrödinger's cat experiment.
Explores the theory of electric polarization and orbital magnetization in condensed matter physics, focusing on quantum aspects and topological insulators.
