Quantum Chemistry: Electronic Structure
Winter Semester 2016/17
Prof. Karsten Reuter, Dr. Mie Andersen, Dr. Chiara Panosetti
Lecture: Tuesdays, 14:00-15:30, CH63214
Exercises: Thursday 14:00-15:00, CH63214/CH62116
Tutors: Vanessa Bukas and David Egger
First lecture: 18.10.2016
First exercise: 27.10.2016 in seminar room CH62116
In this lecture we will take a grand tour through modern computational approaches to molecular modeling. The approaches covered range from (semi-empirical) atomistic potentials/force fields to first-principles techniques that explicitly account for the electronic structure. The aim of the lecture is to provide a first understanding about the underlying methodology, the pros and cons of every approach, as well as the current limitations and challenges.
On demand the lecture will be given in English.