Electron localisation function in current-density-functional theory

Furness, James W.; Ekstr�m, Ulf; Helgaker, Trygve; Teale, Andrew M.

Abstract

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.

Citation

Furness, J. W., Ekström, U., Helgaker, T., & Teale, A. M. (2016). Electron localisation function in current-density-functional theory. Molecular Physics, 114(7-8), 1415-1422. https://doi.org/10.1080/00268976.2015.1133859

• Journal Article Type: Article
• Acceptance Date: Dec 10, 2015
• Online Publication Date: Jan 13, 2016
• Publication Date: Apr 1, 2016
• Deposit Date: May 27, 2016
• Publicly Available Date: May 27, 2016
• Journal: Molecular Physics
• Print ISSN: 0026-8976
• Electronic ISSN: 1362-3028
• Publisher: Taylor and Francis
• Peer Reviewed: Peer Reviewed
• Volume: 114
• Issue: 7-8
• Pages: 1415-1422
• DOI: https://doi.org/10.1080/00268976.2015.1133859
• Keywords: Chemical bonding, electron localisation function, density-functional theory, current-density-functional theory, molecular magnetic properties
• Public URL: https://nottingham-repository.worktribe.com/output/977344
• Publisher URL: http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1133859
• Additional Information: This is an Accepted Manuscript of an article published in Molecular Physics on 13/01/2016, available online: http://www.tandfonline.com/10.1080/00268976.2015.1133859
• Contract Date: May 27, 2016