title: Introducing the ELF Topological Analysis in the Field of Quasirelativistic Quantum Calculations.
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.
authors.affiliation: Laboratoire de Chimie Théorique, UMR 7616 CNRS, Université Pierre et Marie Curie, Sorbonne Universités, Case Courier 137, 4 place Jussieu, 75252 Paris Cedex 05, France.
authors.forename: Julien
authors.initials: J
authors.lastname: Pilmé
authors.affiliation: CEISAM, UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France.
authors.forename: Eric
authors.initials: E
authors.lastname: Renault
authors.affiliation: CEISAM, UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France.
authors.forename: Tahra
authors.initials: T
authors.lastname: Ayed
authors.affiliation: SUBATECH, UMR CNRS 6457, IN2P3/EMN Nantes/Université de Nantes, 4 rue A. Kastler, BP 20722, 44307 Nantes Cedex 3, France.
authors.forename: Gilles
authors.initials: G
authors.lastname: Montavon
authors.affiliation: CEISAM, UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Galland