Methods of Molecular Simulation
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 SS 2018
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|
CH3334 is a semester module in English language at Master’s level which is offered in summer semester.
This Module is included in the following catalogues within the study programs in physics.
- Catalogue of non-physics elective courses
|Total workload||Contact hours||Credits (ECTS)|
|150 h||60 h||5 CP|
Content, Learning Outcome and Preconditions
2. Ab initio thermodynamics
3. Molecular dynamics
4. Monte Carlo approaches
5. Free energy simulation methods
6. Long-time scale simulation and kinetic Monte Carlo
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 to perform simple simulations.
Courses, Learning and Teaching Methods and Literature
Courses and Schedule
|VI||4||Methods of Molecular Simulation||Reuter, K. Scheurer, C.||
Learning and Teaching Methods
2) F. Jensen, Introduction to Computational Chemistry
3) D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications
Description of exams and course work
There is a possibility to take the exam in the following semester.