Specialization Laboratory 1 - Theoretical and Structural Chemistry 1200-2EN-THESTRLA12M
Quantum-chemical variant
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Exercises are a subset selected from the following topics:
- Linear algebra elements necessary for understanding quantum chemistry methods.
- Perturbation theory, including degenerate state perturbation theory.
- Second quantization formalism and many-body perturbation theory (MBPT).
- Coupled cluster theory (CC).
- Density functional theory (DFT).
- Theory of intermolecular interactions and Symmetry-Adapted Perturbation Theory (SAPT).
- Theory of molecular properties.
- Time-dependent perturbation theory.
- Methods for describing multireference systems.
Course coordinators
Type of course
Learning outcomes
Quantum-chemical variant
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Outcomes (knowledge)
The student...
- Knows and understands in depth the theories describing electron correlation and its effect on molecular properties.
- Possesses ordered and theoretically grounded knowledge regarding approximations used in modern approaches to electronic structure modeling.
- Knows and understands the main development trends in electronic structure method
Outcomes (skills)
The Student...
- Can use existing knowledge to select and apply the appropriate level of electronic structure description for a given chemical problem.
- Can apply advanced quantum chemical software for molecular modeling and understands the technical aspects of quantum chemical tools.
Social Competencies
The student...
- Can critically approach quantum chemical modeling results published in literature.
- Can collaborate in a group, communicating on specialized topics in computational chemistry methods.
- Communicates in English at the B2+ level regarding vocabulary related to molecular electronic structure theory.
Assessment criteria
Quantum-chemical variant
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The course grade is based on the sum of points obtained during the project.
Points are awarded for:
- Written exercise reports.
- Oral defense of exercise reports.
- Oral presentations.
Practical placement
none