Specialization Laboratory 1 - Theoretical and Structural Chemistry

Acquiring the skill of using the basic computational techniques in computational chemistry

Objective of Crystallography Specialization Lab is to familiarize students with refinements of problematic crystal structures and electron density models other than the spherical atomic model (IAM).

Quantum-chemical variant

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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.

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.

Quantum-chemical variant:

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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)

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.

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.

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