Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
Explores electronic charge density, space-charge buildup, work function, charge transfer, molecular orbital theory, absorption geometry, and absorption on solids.
Explores chemical bonding in solids, band structure, and surface scattering techniques for lattice parameter measurements and crystal orientation analysis.