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

J. Pilme; E. Renault; T. Ayed; Gilles Montavon; N. Galland

doi:10.1021/ct300558k

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

J. Pilme ^{1, *} E. Renault ² T. Ayed ² Gilles Montavon ³ N. Galland ^{2, *}

* Corresponding author

1 LCT - Laboratoire de chimie théorique

2 CEISAM - Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation

3 SUBATECH - Laboratoire SUBATECH Nantes

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.

Document type :

Journal articles

Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8, pp.2985-2990. <10.1021/ct300558k>

Domain :

Chemical Sciences / Radiochemistry

http://hal.in2p3.fr/in2p3-00758728
Contributor : Gilles Montavon <>
Submitted on : Thursday, November 29, 2012 - 11:13:57 AM
Last modification on : Thursday, November 29, 2012 - 2:47:16 PM

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

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