Introducing the ELF Topological Analysis in the Field of Quasirelativistic Quantum Calculations

J Chem Theory Comput. 2012 Sep 11;8(9):2985-90. doi: 10.1021/ct300558k. Epub 2012 Aug 27.

Abstract

We present an original formulation of the electron localization function (ELF) in the field of relativistic two-component DFT calculations. Using I2 and At2 species as a test set, we show that the ELF analysis is suitable to evaluate the spin-orbit effects on the electronic structure. Beyond these examples, this approach opens up new opportunities for the bonding analysis of large molecular systems involving heavy and superheavy elements.