Electron localisation function in current-density-functional theory
We present a generalisation of the electron localisation function (ELF) to current-density-functional theory as a descriptor for the properties of molecules in the presence of magnetic fields. The resulting current ELF (cELF) is examined for a range of small molecular systems in field strengths up t...
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| Format: | Article |
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Taylor & Francis
2016
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| Online Access: | https://eprints.nottingham.ac.uk/33590/ |
| _version_ | 1848794662516555776 |
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| author | Furness, James W. Ekström, Ulf Helgaker, Trygve Teale, Andrew M. |
| author_facet | Furness, James W. Ekström, Ulf Helgaker, Trygve Teale, Andrew M. |
| author_sort | Furness, James W. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | We present a generalisation of the electron localisation function (ELF) to current-density-functional theory as a descriptor for the properties of molecules in the presence of magnetic fields. The resulting current ELF (cELF) is examined for a range of small molecular systems in field strengths up to B0 = 235 kT (one atomic unit). The cELF clearly depicts the compression of the molecular electronic structure in the directions perpendicular to the applied field and exhibits a structure similar to that of the physical current densities. A topological analysis is performed to examine the changes in chemical bonding upon application of a magnetic field. |
| first_indexed | 2025-11-14T19:19:45Z |
| format | Article |
| id | nottingham-33590 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:19:45Z |
| publishDate | 2016 |
| publisher | Taylor & Francis |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-335902020-05-04T20:03:09Z https://eprints.nottingham.ac.uk/33590/ Electron localisation function in current-density-functional theory Furness, James W. Ekström, Ulf Helgaker, Trygve Teale, Andrew M. We present a generalisation of the electron localisation function (ELF) to current-density-functional theory as a descriptor for the properties of molecules in the presence of magnetic fields. The resulting current ELF (cELF) is examined for a range of small molecular systems in field strengths up to B0 = 235 kT (one atomic unit). The cELF clearly depicts the compression of the molecular electronic structure in the directions perpendicular to the applied field and exhibits a structure similar to that of the physical current densities. A topological analysis is performed to examine the changes in chemical bonding upon application of a magnetic field. Taylor & Francis 2016-04 Article PeerReviewed Furness, James W., Ekström, Ulf, Helgaker, Trygve and Teale, Andrew M. (2016) Electron localisation function in current-density-functional theory. Molecular Physics, 114 (7-8). pp. 1415-1422. ISSN 1362-3028 Chemical bonding electron localisation function density-functional theory current-density-functional theory molecular magnetic properties http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1133859 doi:10.1080/00268976.2015.1133859 doi:10.1080/00268976.2015.1133859 |
| spellingShingle | Chemical bonding electron localisation function density-functional theory current-density-functional theory molecular magnetic properties Furness, James W. Ekström, Ulf Helgaker, Trygve Teale, Andrew M. Electron localisation function in current-density-functional theory |
| title | Electron localisation function in current-density-functional theory |
| title_full | Electron localisation function in current-density-functional theory |
| title_fullStr | Electron localisation function in current-density-functional theory |
| title_full_unstemmed | Electron localisation function in current-density-functional theory |
| title_short | Electron localisation function in current-density-functional theory |
| title_sort | electron localisation function in current-density-functional theory |
| topic | Chemical bonding electron localisation function density-functional theory current-density-functional theory molecular magnetic properties |
| url | https://eprints.nottingham.ac.uk/33590/ https://eprints.nottingham.ac.uk/33590/ https://eprints.nottingham.ac.uk/33590/ |