Prof. Dr Stefanie Gräfe, Dr Zhiwen Pan

Exam/test on the content dealt with in the lecture, seminar, and laboratory content (70%); laboratory report (30%)

If „Multi-Scale Simulation and Computational Materials Science I“ is chosen, then „Multi-Scale Simulation and Computational Materials Science II“ has to be chosen as well.
The module can also be chosen as an elective module in „individual specialization“, if not already compled as „required specialization“.

Will be recommended at the beginning of the module.

English

733 MSc Chemistry of Materials: none

733 MSc Chemistry of Materials: none

733 MSc Chemistry of Materials: Module required to complete master’s thesis

733 MSc Chemistry of Materials: Elective module in „required spezcialisation“

Lecture (2 SWS), seminar (1 SWS), laboratory practical (2 SWS)
(SWS stands for‚ hours per week per semester)

Introduction to the theoretical background of multi-electron systems: in the lectures and exercises, students will deal with basic sets and common ab initio methods, for example Hartree-Fock and higher level methods; introduction to the simulation of larger systems, including semi-empirical methods, and QM/MM calculations. The practical exercises focus on the realization of the theoretical concepts in different quantum chemical programme packages.

Basic concepts of various ab initio methods: quantum chemical calculations with applications in molecular structure calculations, chemical boning, molecular orbitals, coordination compounds, kinetics, thermodynamics, and spectroscopy; interpretation of results.

Laboratory practical must be completed successfully prior to the exam.