Explores modeling multilayer 2D materials, tight-binding models, and electrical conductivity in materials, emphasizing the importance of symmetries and reduced models.
Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
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.
Introduces path integral molecular dynamics and its applications in quantum mechanics, focusing on nuclear quantum effects and their implications for molecular simulations.
Explores electronic charge density, space-charge buildup, work function, charge transfer, molecular orbital theory, absorption geometry, and absorption on solids.