Advanced Topics in Quantum Chemistry
Prerequisiti
The course is intended for PhD students.
Programma
Introduction to quantum/classical embedding approaches in quantum chemistry.
Continuum embedding approaches: general features and the specific case of the Polarizable Continuum Model.
Continuous versus atomistic embedding approaches.
Fully atomistic approaches: mechanical/electrostatic and polarizable embedding.
Polarizable embedding approaches based on fluctuating charges/dipoles.
Formulation of embedding approaches in computational spectroscopy.
Application of embedding approaches to study spectral properties of systems in solution.
Obiettivi formativi
The course intends to give the students a deep understanding of the most popular embedding approaches that are used in the current research.