Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields
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 implement...
| Main Author: | |
|---|---|
| Format: | Thesis (University of Nottingham only) |
| Language: | English |
| Published: |
2023
|
| Subjects: | |
| Online Access: | https://eprints.nottingham.ac.uk/74287/ |
| _version_ | 1848800856444502016 |
|---|---|
| author | Garner, Adam |
| author_facet | Garner, Adam |
| author_sort | Garner, Adam |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T20:58:12Z |
| format | Thesis (University of Nottingham only) |
| id | nottingham-74287 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T20:58:12Z |
| publishDate | 2023 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-742872024-03-13T10:45:17Z https://eprints.nottingham.ac.uk/74287/ Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Garner, Adam 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. 2023-12-12 Thesis (University of Nottingham only) NonPeerReviewed application/pdf en cc_by https://eprints.nottingham.ac.uk/74287/1/14287145_Corrected_MRes_Thesis.pdf Garner, Adam (2023) Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields. MRes thesis, University of Nottingham. magnetic fields quantum chemistry computational chemistry stagnation graphs |
| spellingShingle | magnetic fields quantum chemistry computational chemistry stagnation graphs Garner, Adam Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields |
| title | Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields |
| title_full | Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields |
| title_fullStr | Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields |
| title_full_unstemmed | Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields |
| title_short | Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields |
| title_sort | topological analysis of magnetically induced current densities in strong magnetic fields |
| topic | magnetic fields quantum chemistry computational chemistry stagnation graphs |
| url | https://eprints.nottingham.ac.uk/74287/ |