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529-0474-00L 6 Credits BSC , DR , DS , MSC D-USYS , D-BAUG , D-MAVT , D-INFK , D-MTEC , D-MATH , D-BIOL , D-ERDW , D-GESS , D-ITET , D-CHAB
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Quantum Chemistry

Quantenchemie

Lecturers & Examiners: Prof. Dr. Markus Reiher, Prof. Dr. Johannes Neugebauer
VVZ CR n/a

Last Updated: 2026-02-05 15:29:53

Abstract

Basic concepts and methods of quantum chemistry; Introduction to electronic structure theory. Exercises and some case studies using quantum chemical software.

Objective

Einführung in Theorie, Methoden und Algorithmen zur Behandlung von Mehrelektronensystemen (Atome und Moleküle).

Content

Basic concepts of quantum mechanics. Derivation of a many-electron theory for atoms and molecules. Quantum chemical methods: ab initio, density functional theory methods, manipulation of quantum chemical software, Hartree-Fock self consistent field (SCF) methods, electron correlation. Case studies using quantum mechanical software.

Resources

Lecture Notes

hand outs

Literature

Lehrbücher: F.L. Pilar, Elementary Quantum Chemistry, Dover Publications I.N. Levine, Quantum Chemistry, Prentice Hall Hartree-Fock in Basisdarstellung: A. Szabo and N. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, McGraw-Hill Bücher zur Computerchemie: F. Jensen, Introduction to Computational Chemistry, John Wiley & Sons C.J. Cramer, Essentials of Computational Chemistry, John Wiley & Sons

General Information

Language
German
Levels
BSC , DR , DS , MSC
Frequency
Yearly recurring

Examination

Type
session examination
Mode
oral 30 minutes

Course Components

Type Title Time & Place Hours
lecture with exercise Quantenchemie
  • Tue 07:45-08:30 (HCI E 8)
  • Tue 07:45-08:30 (HCI F 2)
  • Tue 07:45-08:30 (HCI H 2.1)
  • Tue 08:45-10:30 (HCI H 2.1)
  • 21.05 Date 14:45-16:30 (HPP H 1)
3 h weekly

Offered In