The aim to this short course is introducing the basic concepts of density functional theory (DFT) to allow the student the understanding of some quantum chemistry applications in cluster nanoscience.
Contents
1. What is density functional theory?
1.1 DFT a theory in quantum chemistry
1.2 Fundamentals of DFT: Kohn-Sham method
1.3 Exchange-correlation functionals
2. Fullerene C60
2.1 Why is symmetry important?
2.2 Electronic structure. Clusters as superatoms.
2.3 Vibrational modes and spectroscopy
3. Clusters
3.1 Optimization of local minima: searching the ground state
3.2 Jahn-Teller effect and cluster symmetry breaking
