KJE-8105 Molecular properties and spectroscopy - 10 stp

Registration deadline for PhD students at UiT - The Arctic University of Norway: February 1st 

Application deadline for external applicants: December 1st 

NB: Lectures will be given during the summer 2021. If you want to attend, please contact Kenneth Ruud at kenneth.ruud@uit.no 

PhD students or holders of a Norwegian master´s degree of five years or 3+ 2 years (or equivalent) may be admitted. Valid documentation is a statement from your institution that you are a registered PhD student, or a Master´s Diploma with Diploma Supplement / English translation of the diploma. PhD students are exempt from semester fee.

In addition the following knowledge is recommended: Students should have a good background in quantum-mechanical theory, including perturbation theory. Knowledge of electronic structure theory, point group symmetry as well as electromagnetic theory will be advantageous.

PhD students at UiT The Arctic University of Norway register for the course through StudentWeb.

External applicants apply for admission through SøknadsWeb. Application code 9303.

All external applicants have to attach a confirmation of their status as a PhD student from their home institution. Students who hold a Master of Science degree, but are not yet enrolled as a PhD-student have to attach a copy of their master's degree diploma. These students are also required to pay the semester fee.

The candidate..Knowledge

Particles and Fields

• Understands the role played by Maxwell's equation in determining the interaction between electromagnetic fields and matter, and can describe these interactions using electromagnetic potentials.
• Can describe the relation between the microscopic and macroscopic Maxwell equations and the use of the constitutive relations.

 Symmetry

• Knows the different classes of symmetries that exists, and can use symmetry to explain experimental and computational observations.

 Exact response theory

• Has a deep understanding of the principles of response theory and quasi-energy derivative theory and their relation to molecular properties
• Understands the importance of relaxation processes for the observed experimental properties, and can describe how response theory have to be modified in order to account for relaxation effects.

 Approximate response theory

• Understand and can use parameterizations of approximate wave-function theory as a means to obtain molecular response properties from electronic-structure methods

 Separation of electronic and nuclear degrees of freedom

• Understands why nuclei and electrons in many cases can be treated separately, and knows how to handle the cases when both nuclei and electrons have to be treated simultaneously.
• Can account for effects that arise from the vibrational manifold of molecules only 

Molecular properties and spectroscopy

• Can describe how different molecular properties can be expressed in terms of response functions and quasi-energy derivatives
• Understands the information content of different spectroscopies and can perform calculations of a wide range of molecular properties and account for computational limitations and challenges.

 Skills

• Can compute molecular properties from approximate electronic-structure theory methods
• Can evaluate the reliability of computed spectroscopic parameters in comparison with observed experimental spectra
• Can use symmetry to analyse experimental spectroscopic observations and use symmetry to simplify the computation of molecular response properties
• Can interact with experimentalists to combine computational studies of molecular properties with experimental observations to deduce new insight into structure-property relationships.

 General competence

• Understand the relation between response theory and approximate electronic-structure methods and experimental spectroscopic data.
• Can read and understand research articles devoted to the interaction of electromagnetic fields with the electronic structure of molecules