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...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Taylor & Francis
2016
|
| Online Access: | http://eprints.nottingham.ac.uk/33590/ http://eprints.nottingham.ac.uk/33590/ http://eprints.nottingham.ac.uk/33590/ http://eprints.nottingham.ac.uk/33590/1/mag_ELF.pdf |