Jon Austad successfully defended his PhD thesis
Jon Austad defended his PhD thesis Theoretical Investigations of Molecular Electronic Structure in a Magnetic Field for the degree of Philosophiae Doctor on September 18, after having presented his trial lecture "How do we calculate accurate vibrational frequencies for small molecules?" earlier the same day.
Dr. Jon Austad
The adjudication committee consisted of Prof. Peter R. Taylor, Tianjin University, China, Ass. Prof. Ida-Marie Høyvik, Department of Chemistry, Norwegian University of Science and Technology (NTNU), and Ass. Prof. Mohamed Amedjkouh, Department of Chemistry, University of Oslo. Jon was supervised by Prof. Trygve Helgaker, dr. Erik Tellgren and dr. Alex Borgoo, at the Hylleraas Centre in Oslo. The Chair of the Defense was Prof. Harald Walderhaug, Department of Chemistry, University of Oslo. Because of the ongoing corona pandemic, the disputation was carried out in a hybrid fashion — the trial lecture and defence were both streamed, with Peter Taylor participating online.
We congratulate Jon with his trial lecture and the successful defence of this thesis.
Here is Jon's own summary of his thesis:
Computational quantum chemistry allows us to not only support and complement experiment, but also to make new predictions and investigate systems beyond the reach of experimental capacity. Strong magnetic fields makes both theoretical and experimental research difficult, and the area of research is full of unsolved riddles.
Three different studies are presented. One deals with the inner workings of a generalized variant of Density Functional Theory which allows the magnetic field to be directly included (BDFT), and explores in depth how various functionals handle diamagnetic, paramagnetic and aromatic molecules. It is, amongst other things shown that the properties of paramagnetic molecules are far more difficult to compute that their diamagnetic relatives. The second paper investigates the rich chemistry of the helium dimer in a strong magnetic field, and presents the many different magnetic bonding mechanisms and interactions that exists in this regime.The final paper revolves around application of highly accurate wave-function methods to determine the influence of terrestrially available magnetic fields on water. The work of this thesis presents important contributions to theoretical chemistry in the presence of magnetic fields.