Advanced Electronic Structure
This module handbook serves to describe contents, learning outcome, methods and examination type as well as linking to current dates for courses and module examination in the respective sections.
Module version of WS 2021/2 (current)
There are historic module descriptions of this module. A module description is valid until replaced by a newer one.
Whether the module’s courses are offered during a specific semester is listed in the section Courses, Learning and Teaching Methods and Literature below.
|available module versions|
|WS 2021/2||WS 2020/1||SS 2020||SS 2018|
CH3333 is a semester module in English language at Master’s level which is offered in winter semester.
This Module is included in the following catalogues within the study programs in physics.
- Specific catalogue of special courses for condensed matter physics
- Complementary catalogue of special courses for nuclear, particle, and astrophysics
- Complementary catalogue of special courses for Biophysics
- Complementary catalogue of special courses for Applied and Engineering Physics
|Total workload||Contact hours||Credits (ECTS)|
|150 h||60 h||5 CP|
Content, Learning Outcome and Preconditions
2. Major contemporary PES techniques
2.a classical force-fields
2.b semi-empirical techniques
2.c Hartree-Fock theory
2.d correlated wavefunction techniques
2.e density functional theory (DFT)
3. Technical aspects
3.a basis sets
3.b numerical parameters and convergence
4. Electronically excited states
They know the use and contribution of these techniques to address chemical problems.
They can classify the applicability and limitations of the different techniques.
They are able to use the acquired methods for solving simple electronic structure problems.
Courses, Learning and Teaching Methods and Literature
Courses and Schedule
|VI||4||Advanced Electronic Structure||Oberhofer, H.||
Tue, 14:00–16:00, virtuell
Thu, 14:00–16:00, virtuell
Learning and Teaching Methods
2) F. Jensen, Introduction to Computational Chemistry
3) E. Lewars, Computational Chemistry
4) W. Koch, M. C. Holthausen, A Chemist's guide to DFT
Description of exams and course work
There is a possibility to take the exam in the following semester.