Delves into troubleshooting errors and pitfalls in electronic structure methods, emphasizing the importance of integration grids and functional choices.
Explores classical and quantum mechanics, covering observables, momentum, Hamiltonian, and the Schrödinger equation, as well as quantum chemistry and the Schrödinger's cat experiment.
Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
Covers the derivation of Hartree-Fock equations, two-electron integrals, dynamical and static correlation, continuous basis functions, spin contamination, and the coupled cluster method.
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.
