Electron localisation function in current-density-functional theory

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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Chemical bonding
• electron localisation function
• density-functional theory
• current-density-functional theory
• molecular magnetic properties

Acknowledgments

It is a pleasure to dedicate this paper to Prof. Savin on the occasion of his 65th birthday. His infectious enthusiasm and willingness to openly share scientific thoughts and ideas continue to inspire further progress in the field. We look forward to many more inspiring collaborations in the future. We are grateful for access to the University of Nottingham High Performance Computing Facility.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

Andrew M. Teale is grateful for the support from the Royal Society University Research Fellowship scheme. This work was supported by the Norwegian Research Council through the CoE Centre for Theoretical and Computational Chemistry (CTCC) [grant number 179568/V30], [grant number 171185/V30] and through the European Research Council under the European Union Seventh Framework Program through the Advanced Grant ABACUS, ERC [grant number 267683].