Introducing the ELF topological analysis in the field of quasirelativistic quantum calculations - IN2P3 - Institut national de physique nucléaire et de physique des particules Access content directly
Journal Articles Journal of Chemical Theory and Computation Year : 2012

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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Radiochemistry
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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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