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 super-heavy elements.
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Article dans une revue
Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8, pp.2985-2990. <10.1021/ct300558k>
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http://hal.in2p3.fr/in2p3-00758728
Contributeur : Gilles Montavon <>
Soumis le : jeudi 29 novembre 2012 - 11:13:57
Dernière modification le : vendredi 4 décembre 2015 - 11:55:42

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J. Pilme, E. Renault, T. Ayed, Gilles Montavon, N. Galland. Introducing the ELF topological analysis in the field of quasirelativistic quantum calculations. Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8, pp.2985-2990. <10.1021/ct300558k>. <in2p3-00758728>

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