Quantum Chemistry of Molecules Electromagnetic Properties
PhD School at the Faculty of SCIENCE at University of Copenhagen
This is a toolbox course where 80% of the seats are reserved to PhD students enrolled at the Faculty of SCIENCE at UCPH and 20% og the seats are reserved to PhD students from other Danish Universities/faculties (except CBS).
Anyone can apply for the course, but if you are not a PhD student at a Danish university (except CBS), you will be placed on the waiting list until enrollment deadline. After the enrollment deadline, available seats will be allocated to applicants on the waiting list.
The course is free of charge for PhD students at Danish universities (except CBS).
All other participants must pay the course fee (except if you are a master’s student from a Danish University).
Aim and Content
The overall goal of the course is to learn and understand the theory underlying quantum chemical calculations of electromagnetic properties of molecules.
The course presents an introduction to the quantum theory and calculation of molecular electromagnetic properties, like electric dipole moment, electric polarizabilities, magnetizabilities, NMR chemical shifts and spin-spin coupling constants, ESR hyperfine coupling as well as UV spectra, excited states and non-adiabatic corrections to rotation-vibration spectra.
In the first part the Hamiltonian of a molecule in the presence of external and internal electromagnetic fields is derived. Furthermore time-independent and time-dependent perturbation theory is introduced and exact expressions for response functions or polarization propagators are derived.
In the second part the definitions of the electromagnetic properties are discussed and exact quantum mechanical expressions for the properties are derived.
In the third part an overview over different approximate ab initio approaches for the calculation of these properties is given.
Learning outcomes
Intended learning outcome for the students who complete the course:
Knowledge
• describe the interaction between molecules and electromagnetic fields using quantum mechanics,
• know the definitions of common electromagnetic properties of molecules,
• have an overview over quantum chemical methods for the calculation of electromagnetic properties.
Skills
• derive expressions for the operators representing interactions between molecules and fields,
• derive expressions for quantum mechanical expressions for electromagnetic properties of molecules using perturbation theory,
• describe the derivation of simple quantum chemical methods for the calculation of electromagnetic properties.
Competences
• analyse different quantum chemical methods for the calculation of electromagnetic properties.
Target Group
PhD students with interest in Quantum Chemistry
Recommended Academic Qualifications
Knowledge of Quantum Mechanics and Quantum Chemistry corresponding to a bachelor level in Chemistry, Nanoscience or Physics
Research Area
Quantum Chemistry, Molecular Quantum Physics
Teaching and Learning Methods
Exercise classes, where the students work in small groups on the problems in the book without a teacher, followed by classes, where the students discuss the solutions to selected exercises with a teacher.
Type of Assessment
Oral examination, 30 minutes, without preparation. The student draws a chapter of the book and is expected to explain selected derivations and exercises from this chapter.
Literature
Stephan P. A. Sauer, Molecular Electromagnetism: A Computational Chemistry Approach, Oxford University Press 2011
Course coordinator
Stephan P. A. Sauer, Professor & Head of Studies, sauer@chem.ku.dk
Dates
02 February to 10 April 2026
Teaching is one day per week - typically Wednesday.
Please contact course coordinator if you have any questions about exact course dates.
Course location
Department of Chemistry
Seats to PhD students from other Danish universities will be allocated on a first-come, first-served basis and according to the applicable rules.
Applications from other participants will be considered after the deadline for registration.
Cancellation policy
• Cancellations made up to two weeks before the course starts are free of charge.
• Cancellations made less than two weeks before the course starts will be charged a fee of DKK 3.000
• Participants with less than 80% attendance cannot pass the course and will be charged a fee of DKK 5.000
• No-show will result in a fee of DKK 5.000
• Participants who fail to hand in any mandatory exams or assignments cannot pass the course and will be charged a fee of DKK 5.000
Course fee and participant fee
PhD courses offered at the Faculty of SCIENCE have course fees corresponding to different participant types.
In addition to the course fee, there might also be a participant fee.
If the course has a participant fee, this will apply to all participants regardless of participant
type - and in addition to the course fee.