Universität Wien

270072 UE Modern Quantum Chemistry - Computer Exercises (2024S)

2.00 ECTS (2.00 SWS), SPL 27 - Chemie
Continuous assessment of course work
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

max. 10 participants
Language: English

Lecturers

Classes

First unit: Monday, March 4th 2024 from 10:00 to 11:30
at Währinger Straße 17, PC Pool second floor

Later units: presumably every Monday from 10:00 to 11:30
at Währinger Straße 17, PC Pool second floor

04.03.24
11.03.24
18.03.24
08.04.24
15.04.24
22.04.24
29.04.24
06.05.24
13.05.24
27.05.24
03.06.24
10.06.24
17.06.24
24.06.24
01.07.24

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
6. Density functional theory
7. Additional concepts (e.g., relativistic quantum chemistry, solvation effects)

Methods:
The topics of the lecture "Moderne Quantenchemie/Modern Quantum Chemistry" are revisited during a series of computer exercises.

Assessment and permitted materials

types of examination:
* participation (discussions, questions)
* written reports

Minimum requirements and assessment criteria

The attendance of the first unit of the exercise is mandatory. Total attendance must be at least 50%.

For a positive grade at least 50% of the maximum possible points have to be achieved.

Maximum is 100 points:
* 20 points participation
* 8 reports with 10 points each

Examination criteria:
1 (excellent) 100-87.5
2 (good) 87.0-75.0
3 (satisfactory) 74.5-62.5
4 (sufficient) 62.0-50.0
5 (failed) 49.5-0.0

Examination topics

The content of the individual units.

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

TC-2, SHELL-Ergänzungsfach-Chemie, SHELL-Schwerpunkt-Chemie, Doktorat,
CH-TPA 03

Last modified: Fr 16.02.2024 09:06