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270117 VO Modern Quantum Chemistry (2024S)

Moodle

Registration/Deregistration

Note: The time of your registration within the registration period has no effect on the allocation of places (no first come, first served).

Details

Language: English

Examination dates

Lecturers

Classes (iCal) - next class is marked with N

Every Friday from 10:00 to 11:30 in Seminar room 3.

01.03.24
08.03.24
15.03.24
22.03.24
29.03.24 Easter holidays
05.04.24 Easter holidays
12.04.24
19.04.24
26.04.24
03.05.24
10.05.24
17.05.24
24.05.24
31.05.24
07.06.24
14.06.24
21.06.24
28.06.24

Friday 01.03. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 08.03. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 15.03. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 22.03. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 12.04. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 19.04. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 26.04. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 03.05. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 10.05. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 17.05. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 24.05. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 31.05. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 07.06. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 14.06. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 21.06. 10:00 - 12:00 Seminarraum 3 Organische Chemie 1OG Boltzmanngasse 1
Friday 28.06. 10:00 - 12:00 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: We 11.12.2024 10:46