For every scientist and also for engineers, knowledge of various computational methods and the capability of writing his or her own simulation code and computational tools are very important skills in science, research and development. This course tries to teach the basics necessary for being able to write and understand y<our own simulation tools for applications in Science and Engineering. Programming skills are not required for this course and will be developed during the lecture as necessary. We will employ code examples mostly in the high-level language C. Learning by doing applies! Important basic data structures and algorithms will also be introduced. Rather than being occupied with where to click buttons in a commercial or academic black-box program, we will discuss the inner workings of a functioning scientific Molecular Dynamics / Monte Carlo program. The students will learn how to plan, organize and write their own simulation code from scratch. While doing this we will touch upon interesting multidisciplinary topics such as bit representation in memory, basics of polymer physics, planetary motion, statistical physics, biological membranes and other topics when they come up in the discussion. The student must be prepared to learn many multisdisplinary topics in the context of computational methods. The presented simulation approach is based mostly on classical coarse-grained models of fluids and macromolecules which allow for covering much larger length and time scales than is possible in atomistic or electronic structure simulations. However, depending on the Physics background of the students we can also cover to some extend atomistic MD or electronic structure theory.
- Dozent/in: Martin Oliver Steinhauser