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Advanced methods in molecular dynamics
Provider: Faculty of Science

Activity no.: 5785-21-10-33 
Enrollment deadline: 27/08/2021
Universitetsparken 5, 2100 København Ø
Date and time01.09.2021, at: 00:00 - 05.11.2021, 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 requirementsEvaluation / reporting: Written assignment on a topic from the course represented by one or two articles and an oral defense of the assignment.
Grading scalePassed / Not passed
Course workload
Course workload categoryHours
Practical exercises30.00
Preparation / Self-Study120.00


Methods within molecular reaction dynamics from first principles including:
- Wave packet dynamics
- Photochemistry from first principles using multireference methods or DFT (Ab initio multiple spawning, etc.)
- Surface hopping methods
- Vibrational molecular dynamics (Vibrational coupled cluster theory)
- Charge, electron, and energy transfer (Liouville dynamics and other methods for open quantum systems)
- Mechanochemistry (e.g. Ab initio steered molecular dynamics)

Learning outcome
The student will be able to derive, analyze, and utilize the following items:
• Wave packet dynamics,
• Dynamics of photochemical processes,
• Surface hopping between potential energy surfaces,
• Methods for quantum descriptions of vibrational molecular dynamics
• Methods for describing the dynamics of open quantum systems
• Ab initio molecular dynamics

The student will be able to establish, evaluate and complete a theoretical investigation of a chemical problem using modern theoretical reaction dynamics methods .

The student will be able to evaluate a concrete investigation within the general field of molecular reaction dynamics.

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.

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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