Covers the derivation of Hartree-Fock equations, two-electron integrals, dynamical and static correlation, continuous basis functions, spin contamination, and the coupled cluster method.
Covers multiconfigurational methods in quantum chemistry, exploring wave function flexibility, electron correlation, FCI wave function, and challenges in N₂ dissociation.
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 Computational Molecular Design, focusing on Mathematical Theory, High Performance Computing, and In Vivo Experiments, with an emphasis on quantum chemistry and electron dynamics.
