Modules

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Applications in Computational Science and Engineering - Elective Modules3

Fortgeschrittene elektronische Struktur, KlausurNo ratings for this module yet.Computational ChemistryYou will learn concepts and technologies of electronic structure theory, starting with potential energy surfaces up to methods such as Hartree–Fock, correlated wave functions and density functional theory. In the end you will be able to qualitatively explain the methods, assess their applications and limitations, and solve simple electronic structure problems independently.5 ECTSruns this semesterCH3333Methoden der molekularen Simulation, KlausurNo ratings for this module yet.Computational ChemistryYou will learn fundamental methods of molecular simulation and apply them practically. In the end you will be able to qualitatively describe various algorithms (e.g., geometry optimization, molecular dynamics, Monte Carlo, free energy methods, kinetic Monte Carlo), assess their application areas, and carry out simple simulations yourself.5 ECTSno date this semesterCH3334Quantendynamik und Spektroskopie, KlausurNo ratings for this module yet.Computational ChemistryYou will learn methods of time-dependent quantum mechanics and their application in spectroscopy. The module conveys concepts such as density matrix formalism, response theory and light–matter interaction as well as dynamic spectroscopy. In the end you can qualitatively describe the methods, assess their applications and perform simple simulations.5 ECTSno date this semesterCH3335