Virtual Winter School on Computational Chemistry
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Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, Box 1033 Blindern, N-0315 Oslo, Norway
In a strong magnetic field, chemistry changes: electronic states change their character, atoms and molecules change their shape, and their interactions with radiation are affected, often in a dramatic manner [1–8]. Perhaps most surprisingly, new bonding mechanisms occur, giving rise to molecules that do not exist on Earth but may exist elsewhere such as in the atmospheres of magnetic white dwarfs [4,5]. The exotic chemistry of atoms and molecules in strong magnetic fields provides a fresh perspective on the familiar chemistry on Earth; at the same time, it provides a stress test for quantum chemistry, whose methods have been developed for Earth-like conditions. Density-functional theory, for example, must be re-examined and adapted for the molecules in strong magnetic fields and such modifications have relevance also for the calculation of magnetic properties such as shielding constants and magnetizabilities .In the talk, I give an overview of chemistry in strong magnetic fields and discuss the how the methods of quantum chemistry such as coupled-cluster theory  and density-functional theory  must be modified and adapted to study molecules and their electronic structure in magnetic fields.
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