Overview Material Final exam
The lecture Computational Photochemistry is elective and counts with 3 ECTS points.
It is held annually by Prof. Andreas Dreuw during the summer term.
Place and Time
This year the lecture is held as block course 9th to 13th August 2021. The date is not final yet and organizational details will be given here as soon as they are fixed.
Table of Content
- Introduction: Photochemistry
- Potential Energy Surfaces
- Born-Oppenheimer Approximation
- The Hartree-Fock Method
- Self-Consistent Field Procedure
- Properties of the Solutions, Molecular Orbitals and Energies
- Brillouin's Theorem
- Atomic Orbital Basis Sets
- Configuration Interaction
- Structure of the Full CI Matrix
- Truncated CI schemes
- Simulation of UV/Vis Spectroscopy
- Electronic States vs. Molecular Orbitals
- Linear Response Theory
- General Procedure
- Time-Dependent Hartree-Fock (TDHF)
- Density Functional Theory
- Accuracy and Limitations of DFT and TDDFT
- Dispersion Correction
Lecture Notes and Literature
An oral exam will be held after the lecture as final exam.
The exam can be taken either individually or as a pair of students.
Appointments are possible by arrangement throughout the year.