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Quantum Chemistry at Work, 7,5 credits

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The course syllabus was confirmed by the Faculty board for graduate studies on 2014-06-12. Third cycle course, 7,5 credits.
This is a translation of the course syllabus approved in Swedish.

Learning outcomes

The course aims to provide the knowledge of the modern theories and techniques used in quantum chemistry of molecules, extended systems and solutions.
After completing the course students have the following skills and knowledge:
1. have an understanding of state-of-the-art theories in the field of quantum chemistry
2. know how to design and perform research using quantum chemical programs
3. be able to critically analyze of the results obtained by different computational approaches

Course content

The lectures cover the main modern methods in the field of quantum chemistry, including Hartree-Fock theory, Density Functional Theory, multiconfigurational methods. A special attention is paid to the description of extended systems, including force fields and the QM/MM technique.
The course is followed by an individual research project focused on applicability of different computational methods used for description of the ground and excited states of various molecules.

Teaching

Lectures and discussions during the course. Introduction into the usage of main quantum chemical codes. Discussion during the presentation of individual projects.

Assessment

For a passing grade the students have to defend the individual project in written (a short research article) and oral (presentation in the classroom) form.

Grading scale

Possible grades are Pass and Fail.

Language

The course is given in English.

Entry requirements

Basic courses in Quantum mechanics and Quantum chemistry, equivalent to KEMM28 course.
The course is intended for PhD students.

Course responsible teacher and unit/division

Valera Veryazov
Email: valera.veryazov@compchem.lu.se

Computational Chemistry, KILU

Do you have questions? Please contact FUstudierektor@kilu.lu.se