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Voraussetzungen
BSc in Chemistry or Physics
(statistical thermodynamics recommended)
Gliederung / Themen / Inhalte
The course focuses on practical models for chemical and physical processes encountered in spectroscopy, reactivity or surface science. For example, double-minima potentials can be used to model chemical reactions and the particle in a box with a potential can model nanostructures. Often, these models cannot be treated analytically, but do not require the specialized tools of computational quantum chemistry. This gap is where this course comes in.
The course aims at developing the conceptual and numerical use of quantum mechanics for a range of material properties. The course relies on symbolic manipulations and numerical calculations. Each case is visualized as much as possible. The theory is first explained during the lecture part of the course, and is immediately followed by numerical calculations.
No prior knowledge of programming is required. During the practical part, the lecturers are available to assist the students. The time is dedicated to explore the concepts by playing with them.
List of topics
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0. Introduction to programming
1. Basics: Hamiltonian in phase space
2. Deterministic trajectories (Newton)
3. External forces
4. Classical motion under external fluctuating forces (Stochastic trajectories)
5. Distributions
6. Distributions in motion
7. Quantization
8. Representations of wavefunctions and operators
9. Anharmonic oscillator
10. Double minimum potential: chemical reactivity
11. Quantum dynamics
12. Spectroscopic lineshapes and coupling to vibrations.
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