Universität Wien
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270117 VO Modern Quantum Chemistry (2025S)

4.00 ECTS (2.00 SWS), SPL 27 - Chemie
Th 06.03. 09:45-11:45 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1

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Details

Language: English

Lecturers

Classes (iCal) - next class is marked with N

  • Thursday 13.03. 09:45 - 11:45 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Thursday 20.03. 09:45 - 11:45 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Thursday 27.03. 09:45 - 11:45 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Thursday 03.04. 09:45 - 11:45 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Thursday 10.04. 09:45 - 11:45 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Thursday 08.05. 09:45 - 11:45 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Thursday 15.05. 09:45 - 11:45 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Thursday 22.05. 09:45 - 11:45 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Thursday 05.06. 09:45 - 11:45 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Thursday 12.06. 09:45 - 11:45 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
  • Thursday 26.06. 09:45 - 11:45 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1

Information

Aims, contents and method of the course

Goal:
Basic understanding of concepts and methods in quantum chemistry.

Contents:
1. Mathematical Foundations of Quantum Chemistry
2. Born-Oppenheimer Approximation
3. Variational Methods
4. Hartree-Fock Theory and Basis Sets
5. Correlation Methods and Methods for Excited States
6. Density functional theory
7. Additional concepts (e.g., relativistic quantum chemistry, solvation effects)

Assessment and permitted materials

Oral examination in the form of a short presentation about an assigned topic and additional questions about the lecture contents

Minimum requirements and assessment criteria

Grading of the presentation (50%):
- presentation quality (slides, citations, structure, figures)
- content quality (connecting to lecture content, facts/advantages/limitations of the topic)

Grading of the questions (50%):
- understanding of the presentation topic
- knowledge and understanding of the lecture content

Evaluation standards:
sehr gut - excellent performance, shows very good knowledge and understanding of the lecture content and given topic
gut - good knowledge and understanding of the lecture content, with a little shakiness, basic understanding of the given topic
befriedigend - middle-rate performance
genügend - clear deficits, but able to reproduce main contents of the lecture with support
nicht genügend: inacceptable lack of knowledge on the lecture content and

Over the course of the semester, there will be several voluntary math exercises, which can be used to collect bonus points for the final grade.

Examination topics

Reading list

Szabo-Ostlund "Modern Quantum Chemistry"
Jensen "Introduction to Computational Chemistry"
Levine "Quantum Chemistry"
McQuarrie "Quantum Chemistry"
Koch & Holthausen "a chemist's guide to density functional theory"

Association in the course directory

SHELL-Ergänzungsfach-Chemie, SHELL-Schwerpunkt-Chemie, CH-TPA-03

Last modified: Tu 04.02.2025 21:26