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Journal Articles Journal of Chemical Theory and Computation Year : 2012

Introducing the ELF topological analysis in the field of quasirelativistic quantum calculations

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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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Dates and versions

in2p3-00758728 , version 1 (29-11-2012)

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Julien Pilmé, Eric Renault, Tahra Ayed, Gilles F Montavon, Nicolas Galland. Introducing the ELF topological analysis in the field of quasirelativistic quantum calculations. Journal of Chemical Theory and Computation, 2012, 8, pp.2985-2990. ⟨10.1021/ct300558k⟩. ⟨in2p3-00758728⟩
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