Elective course in the MSc Chemistry
BSc in MST with a major in Chemistry. This is a very theoretical and advanced MSc course and prior knowledge of quantum mechanics and density functional theory and a strong background in physics and mathematics is needed
The course describes how to compute some spectroscopic and molecular properties by quantum-mechanical calculations.
The main topics are:
Time-independent perturbation theory, Static molecular properties as energy derivatives, Time-dependent perturbation theory and dynamic properties, Fermi's Golden Rule, Maxwell's Equations, Radiation-matter interactions, Minimal coupling Hamiltonian, Electric-dipole approximation and optical transitions, Introduction to time-dependent density functional theory.
At the end of the course students:
- will have a fundamental and theoretical understanding of how molecules interact with electro-magnetic fields,
- how an absorption spectrum might be calculated using time-dependent density functional theory and what approximations are often used,
- a basic fundamental understanding of the electro-magnetic fields, molecular properties and equations of motions,
- are able to give a presentation and an in-depth discussion about these concepts and
recent research literature using these computational tools,
- are able to study an advanced theoretical subject dealing with advanced vector calculus and multi-variable (functional) derivatives.
Mode of instruction
Lectures and exercises
Schedule information can be found on the website of the programmes.
The course is based on a reader that will be made available through blackboard.
Oral examination (70%) and presentation (30%) about a recent research article.
Register for this course via uSis
This course will be given in 2018-2019.