Faculty of Science

Relativistic Quantum Chemistry
Provider: Faculty of Science

Activity no.: 5784-21-10-32
	Enrollment deadline: 12/11/2021

Place	HCØ Universitetsparken 5, 2100 København Ø
Date and time	15.11.2021, at: 00:00 - 31.01.2022, at: 16:00
Regular seats	50
ECTS credits	7.50

Contact person	Kurt Valentin Mikkelsen E-mail address: kmi@chem.ku.dk

Enrolment Handling/Course Organiser	Kurt Valentin Mikkelsen E-mail address: kmi@chem.ku.dk
Written language	English
Teaching language	English
Exam requirements	Written assignment on a topic from the course represented by one or two articles and an oral defense of the assignment.
Grading scale	Passed / Not passed

Content Methods within relativistic quantum chemistry including: - A general introduction to relativistic quantum chemistry - Two- and four-component methods - Introducing electronic structure approximations such as HF, DFT, CC, etc. in the two- and four-component Dirac equations - Molecular properties in relativistic quantum chemistry Learning outcome Knowledge: The student will be able to derive, analyze, and utilize the following items: • The formulation of relativistic quantum mechanics, the Dirac formulation, • The differences between two- and four component methods, • How to derive different electronic structure methods within relativistic quantum mechanics, • How to calculate molecular properties using relativistic quantum mechanics • Ab initio molecular dynamics using the Dirac formulation Skills: The student will be able to establish, evaluate and complete a theoretical investigation of a chemical problem using modern theoretical methods within relativistic quantum mechanics. Competence The student will be able to evaluate a concrete investigation within the general field of relativistic quantum mechanics electronic structure calculations. Target group Students from Danish and international universities. The course will be on zoom and at the Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø. Workload Course workload category Lectures: 50 Hours Practical exercises: 30 Hours Preparation / Self-Study: 120 Hours Exam: 0,5 Hours Evaluation / reporting: Written assignment on a topic from the course represented by one or two articles and an oral defense of the assignment. Total: 200,5 Hours

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