| Detailed information |
| Original study plan |
Master's programme Physics 2025W |
| Learning Outcomes |
Competences |
Upon successful completion of the course, students are familiar with fundamental concepts, typical numerical and analytical methods and approximations in theoretical quantum chemistry, covering the areas listed below. They are able to design and carry out calculations, analyze results and critically evaluate findings, also within the context of the current scientific literature.
This lab course is methodologically complemented by the lecture Theoretical Quantum Chemistry.
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| Skills |
Knowledge |
Upon completing the course, students will possess the following skills. They are able to
- plan a sequence of numerical and/or analytical calculations aimed at the characterization of the electronic structure of molecular systems (k2/k3);
- determine/optimize the geometry of molecular systems and conduct calculations of potential energy surfaces to assess coupled dynamics of electrons and nuclei (k3/k4/k5);
- analyze and summarize the obtained results in a report (k4/k5);
- critically discuss the results, also in the context of the scientific literature (k5).
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During the course, students will acquire knowledge in the following areas and concepts of theoretical quantum chemistry:
- fundamentals of the quantum mechanics of molecules;
- description of the electronic structure using wave function-based approaches (Hartree-Fock and extensions) and in the framework of density functional theory;
- Slater determinants;
- variational principle;
- ground and excited states of molecules and periodic systems;
- coupled dynamics of nuclei and electrons;
- chemical reactions.
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| Criteria for evaluation |
The grade will be determined based on the execution of the calculations and the written protocol.
Details will be announced at the beginning of the semester.
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| Methods |
Students will conduct numerical and analytic calculations under supervision. This is complemented by discussions of the course topics and solutions/results of calculations.
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| Language |
German or English |
| Study material |
as announced in the course
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| Changing subject? |
No |
| Earlier variants |
They also cover the requirements of the curriculum (from - to)
461WTPHTQCP20: PR Theoretical Quantum Chemistry (2020W-2023S)
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