Description

Provide a step-by-step understanding of physical effects that govern electronic structures of molecular systems, using both orbitals and density. Introduce electronic correlation and environment effects and their importance in the construction of potential energy surfaces. Reach spectroscopic accuracy and rationalise experimental observations.

The lectures cover advanced methods for electronic structure calculations, simulations and dynamics. Basic concepts in conventional wavefunction theory (WFT) and ground-state density-functional theory (DFT) are presented, highlighting electronic correlation. Then, excited states are inspected following an introductory lecture to time-dependent (TD) linear response theory, exact and approximate TD-DFT. A brief introduction to (time-independent) ensemble DFT for excited states is given. Time-dependent phenomenon are described from quantum dynamics. The rôle of solvation effects are discussed in the context of electronic spectroscopy, using both static and dynamic views.

Compétences visées

Description of electronic structures and quantum dynamic processes.

Contacts

Responsable(s) de l'enseignement

• Emmanuel Fromager