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Relativistic Quantum Chemistry
Provider: Faculty of Science

Activity no.: 5784-21-10-32There are 49 available seats 
Enrollment deadline: 12/11/2021
PlaceHCØ
Universitetsparken 5, 2100 København Ø
Date and time15.11.2021, at: 00:00 - 31.01.2022, at: 16:00
Regular seats50
ECTS credits7.50
Contact personKurt Valentin Mikkelsen    E-mail address: kmi@chem.ku.dk
Enrolment Handling/Course OrganiserKurt Valentin Mikkelsen    E-mail address: kmi@chem.ku.dk
Written languageEnglish
Teaching languageEnglish
Exam requirementsWritten assignment on a topic from the course represented by one or two articles and an oral defense of the assignment.
Grading scalePassed / 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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