Advanced quantum chemical methods 1200-PROJ54

The student performs a set of exercises corresponding to their Master's thesis topic. The subject matter is equivalent to the topics of the "Specialization Laboratory in Theoretical and Structural Chemistry" within the quantum chemical scope. 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.
- Computational methods for periodic systems.

Total workload is 260h, including
- 120h participation in classes and consultations with the instructor
- 70h preparation for classes
- 70h preparation of the reports

Prerequisites (description)

The student completes a project consisting of the following elements: - Quantum chemical calculations, - AND/OR analysis of equations for a specific quantum chemical modeling method, - AND/OR a self-written fragment of quantum chemical software. In each case, the student describes the practical significance of the completed project and answers additional questions in an assessed report. The course learning outcomes are equivalent to the quantum chemical path of the "Specialization Laboratory in Theoretical and Structural Chemistry."

Course coordinators

Marcin Modrzejewski

Learning outcomes

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

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.

Bibliography

Complete lecture notes are available on the kampus website.

Additional literature:
Isaiah Shavitt and Rodney J. Bartlett,
Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory, Cambridge Univerity Press 2009

I. Mayer, Simple Theorems, Proofs, and Derivations in Quantum Chemistry, Spinger Science+Business Media New York (2003)

T. Helgaker, P. Jørgensen, J. Olsen, Molecular Electronic-Structure Theory, John Wiley & Sons, Ltd (2000)

J. Schrimer, Many-Body Methods for Atoms, Molecules and Clusters, Springer Nature Switzerland AG (2018)

Additional information

Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system:

Description of 1200-PROJ54 in USOSweb