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.

 

Literature:

1) C.J. Cramers, Essentials of Computational Chemistry

2) F. Jensen, Introduction to Computational Chemistry

3) E. Lewars, Computational Chemistry

4) W. Koch, M. C. Holthausen, A Chemist's guide to DFT

5) W. J. Hehre, A Guide to MM and QM calculations