Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields

Garner, Adam (2023) Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields. MRes thesis, University of Nottingham.

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Stagnation graphs provide a useful tool to analyse the main topological features of the, often complicated, vector field associated with magnetically induced currents. Previously these graphs have been constructed using response quantities appropriate for modest applied magnetic fields. An implementation capable of producing these graphs in arbitrarily strong magnetic fields is presented, using current-density-functional theory. This enables the study of how the topology of the current vector field changes with the strength and orientation of the applied magnetic field. Applications to CH4, C2H2 and C2H4 are presented. In each case we consider molecular geometries optimized in the presence of the magnetic field. The stagnation graphs reveal subtle changes to this vector field where the symmetry of the molecule remains constant. However, when the electronic state and symmetry of the corresponding equilibrium geometry changes with increasing field strength, the changes to the stagnation graph are extensive. The approach presented here will be helpful in interpreting changes in molecular structure and bonding in the strong-field regime.

Item Type: Thesis (University of Nottingham only) (MRes)
Supervisors: Teale, Andrew M.
Besley, Nicholas J.
Keywords: magnetic fields, quantum chemistry, computational chemistry, stagnation graphs
Subjects: Q Science > QC Physics > QC501 Electricity and magnetism
Q Science > QD Chemistry > QD450 Physical and theoretical chemistry
Faculties/Schools: UK Campuses > Faculty of Science > School of Chemistry
Item ID: 74287
Depositing User: Garner, Adam
Date Deposited: 13 Mar 2024 10:45
Last Modified: 13 Mar 2024 10:45

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