Explores modeling multilayer 2D materials, tight-binding models, and electrical conductivity in materials, emphasizing the importance of symmetries and reduced models.
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 Computational Molecular Design, focusing on Mathematical Theory, High Performance Computing, and In Vivo Experiments, with an emphasis on quantum chemistry and electron dynamics.
Covers the basics of Density Functional Theory, challenges in DFT, and improvements in functional approximations and corrections for accurate calculations.
Discusses molecular structure and intramolecular electron delocalization, focusing on quantum mechanics and the transition from atomic to molecular orbitals.