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 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 quantum correlation functions and their role in molecular dynamics simulations, including the reconstruction of standard correlation functions from Kubo-transformed ones.
Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
Provides an overview of the electron's role in quantum science, focusing on its wave-particle duality and the mathematical framework of quantum mechanics.
