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529-0003-00L 7 Credits BSC , MSC D-CHAB , D-MATH

Advanced Quantum Chemistry

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

Last Updated: 2026-02-05 15:23:56

Abstract

Advanced topics of theory and method development in quantum chemistry: The lectures will span various important issues of contemporary quantum chemistry. For a detailed presentation see the Contents section; all topics from the list given thereare addressed during the course, but some topics will be selected tobe considered in greater detail.

Objective

The aim of the course is to provide an in-depth knowledge for theory and method development in theoretical chemistry.

Content

1) Relativistic effects and special relativity in theoretical chemistry: Methods based on the Dirac-Fock-Coulomb Hamiltonian, two-component and scalar relativistic Hamiltonians 2) Second Quantization: Hartree-Fock model revisited 3) Single-reference methods: configuration interaction (CI), coupled cluster (CC), many-body perturbation theory 4) Multi-reference methods (MCSCF, CASSCF, MR-CI, MR-MP2/CASPT2) and excited states 5) Advanced density functional theory (DFT) 6) Time-dependent density functional theory, response theory, and molecular properties 7) Wave function and electronic density analyses

Resources

Lecture Notes

Handouts on certain chapters not covered by the recommended literature will be distributed during the course.

Literature

1) R. McWeeny: Methods of Molecular Quantum Mechanics, Academic Press, 1992 2) A. Szabo, N.S. Ostlund. Verlag, Dover Publications 3) T. Helgaker, P. Jorgensen, J. Olsen: Molecular Electronic-Structure Theory, Wiley, 2000 4) R.G. Parr, W. Yang: Density-Functional Theory of Atoms and Molecules, Oxford University Press, 1994 5) R.M. Dreizler, E.K.U. Gross: Density Functional Theory, Springer-Verlag, 1990 6) F. Schwabl: Quantenmechanik für Fortgeschrittene (QM II), Springer-Verlag, 1997 [english version available: F. Schwabl, Advanced Quantum Mechanics]

General Information

Language
English
Levels
BSC , MSC
Frequency
Yearly recurring

Examination

Type
session examination
Mode
oral 30 minutes

Course Components

Type Title Time & Place Hours
lecture with exercise Advanced Quantum Chemistry
1 Stunde nach Vereinbahrung
  • Tue 08:45-09:30 (HCI J 8)
  • Tue 09:45-10:30 (HCI D 6)
  • Thu 09:45-11:30 (HCI D 4)
3 h weekly

Offered In