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Journal of Chemical Theory and Computation 8 (2012) 2985-2990
Introducing the ELF topological analysis in the field of quasirelativistic quantum calculations
J. Pilme1, E. Renault2, T. Ayed2, Gilles Montavon3, N. Galland2

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 super-heavy elements.
1 :  LCT - Laboratoire de chimie théorique
2 :  CEISAM - Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation
3 :  SUBATECH - Laboratoire SUBATECH Nantes