Overview

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

Material

Lecture Notes and Literature

Final Exam

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.