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Theory of Spectroscopy and Molecular Properties (TSMP)


This biennial course will not be given in 2021-22. Shown below is the course description for 2020-21 as reference. The course is scheduled again for academic year 2022-23.

Admission requirements

Elective course in the MSc Chemistry
For students with a BSc MST with a major in Chemistry/materials or equivalent BSc. This is a very theoretical and advanced MSc course. Prior knowledge of quantum mechanics and density functional theory and a strong background in physics and mathematics is required. Successful completion of the MSc course Computational Chemistry and Molecular Simulations (4423CCAMS) is strongly recommended.


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.

Course objectives

At the end of the course students

  • will have a fundamental and theoretical understanding of how molecules interact with electro-magnetic fields,

  • know how an absorption spectrum might be calculated using time-dependent density functional theory and what approximations are often used,

  • have 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.


Schedule information can be found on the website of the programmes. Assignment deadlines are communicated via Brightspace.

Mode of instruction

Lectures and exercises made available via Brightspace and with scheduled online video meetings for questions and discussions. If possible, every two weeks a meeting will take place on campus for addressing the more detailed mathematics questions and problems prepared beforehand. Depending on the number of students participating and the applicable corona restrictions, more flexible forms of the schedule and lectures can be decided, in agreement with the students.

Assessment method

Oral examination (70%) and presentation (30%) about a recent research article.
Details of schedule and location (online or on campus) depend on the numbers of students participating and the applicable corona restrictions at that time.

Reading list

The course is based on a reader that will be made available through Brightspace.


Register for this course via uSis


Dr. M. F. Somers, Dr. F. Buda


Biennial course. This course will not be taught in 2021-22.